53316288
  -OEChem-05052414192D

 68 71  0     1  0  0  0  0  0999 V2000
    6.3301    5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923   -2.6340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -4.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 39  1  0  0  0  0
  6 39  1  0  0  0  0
  7 44  1  0  0  0  0
  8 44  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 11 23  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 51  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 29  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  1  0  0  0  0
 25 54  1  0  0  0  0
 26 31  2  0  0  0  0
 26 55  1  0  0  0  0
 27 33  1  0  0  0  0
 27 56  1  0  0  0  0
 28 34  2  0  0  0  0
 28 57  1  0  0  0  0
 29 36  2  0  0  0  0
 29 37  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 38  1  0  0  0  0
 33 35  2  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 40  1  0  0  0  0
 36 62  1  0  0  0  0
 37 41  2  0  0  0  0
 37 63  1  0  0  0  0
 40 42  2  0  0  0  0
 40 64  1  0  0  0  0
 41 42  1  0  0  0  0
 41 65  1  0  0  0  0
 42 44  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
 43 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAAABUAAAHwAQAAAADCjBmBYzCIPABACoAiTSbACCAAEgAAAJiIEIBMiIJDqAuRGEMAhugAKIqUeYyOCOQAACAAAAAACAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4<I>H</I>-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-1-[3-(trifluoromethyl)benzyl]-2-[[4-(trifluoromethyl)benzyl]amino]-4-[4-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H24F9N3O2/c1-17-24(26(43)44-2)25(20-8-12-22(13-9-20)29(34,35)36)41-27(40-15-18-6-10-21(11-7-18)28(31,32)33)42(17)16-19-4-3-5-23(14-19)30(37,38)39/h3-14,25H,15-16H2,1-2H3,(H,40,41)

> <PUBCHEM_IUPAC_INCHIKEY>
NQZBEDUGPIZCJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
629.17248048

> <PUBCHEM_MOLECULAR_FORMULA>
C30H24F9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
629.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C(F)(F)F)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C(F)(F)F)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
629.17248048

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  20  3
20  25  8
20  26  8
21  27  8
21  28  8
25  30  8
26  31  8
27  33  8
28  34  8
29  36  8
29  37  8
30  32  8
31  32  8
33  35  8
34  35  8
36  40  8
37  41  8
40  42  8
41  42  8

$$$$