46889697
  -OEChem-05102406222D

 76 79  0     1  0  0  0  0  0999 V2000
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    7.1962   -5.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2014    3.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  8  1  1  0  0  0
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 23 31  1  0  0  0  0
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 27 34  1  0  0  0  0
 28 58  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46889697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
947

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7McAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwIAAAAADj7hmjY/8JMIFACoAjd3dACCgCkxFyAJ2CE4dpiKYHLBn5GVIAhuhgLYyCfYmMKPgAACAAABAAAAAAQAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>-[4-(2-chlorophenyl)-6-[(2<I>S</I>,4<I>R</I>)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-<I>N</I>,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidino]-3-pyridyl]-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H32ClF6N3O3/c1-29(2,18-10-19(30(33,34)35)12-20(11-18)31(36,37)38)28(42)40(3)26-15-39-27(14-24(26)23-8-6-7-9-25(23)32)41-16-22(44-5)13-21(41)17-43-4/h6-12,14-15,21-22H,13,16-17H2,1-5H3/t21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NBVJDXUVAJKVDC-FCHUYYIVSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
643.2036386

> <PUBCHEM_MOLECULAR_FORMULA>
C31H32ClF6N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
644.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CC(CC4COC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4C[C@@H](C[C@H]4COC)OC

> <PUBCHEM_CACTVS_TPSA>
54.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
643.2036386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  19  8
12  25  8
14  18  6
19  20  8
20  21  8
21  22  8
22  25  8
27  33  8
27  34  8
29  35  8
29  36  8
33  37  8
34  38  8
35  40  8
36  41  8
37  39  8
38  39  8
40  44  8
41  44  8
16  8  5

$$$$