24818907
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11.8736
12.8736
10.8736
10.1415
8.362
8.3739
6.7916
4.8025
7.6928
6.3848
5.3903
3.4013
7.7861
4.9836
2.4067
8.1928
3.989
6.2038
3.808
9.2755
9.171
10.1415
2
11.0075
11.8736
11.0075
11.8736
12.7396
12.7396
11.8736
6.3416
6.9864
5.348
2.45
1.8052
3.7369
6.7054
5.8393
5.7022
3.4436
9.6317
10.3536
10.7521
1.4336
1.7478
2.5664
10.4706
11.8736
13.2765
13.2765
4.9829
3.9829
3.9829
0.9829
-0.1104
-3.4421
-2.7376
-2.9467
-0.8536
-3.6512
-3.7557
-3.9648
-2.6331
-4.6693
-4.0693
-1.7196
-4.7738
-1.9286
-3.0512
-0.5171
-1.5117
-0.0171
-4.9829
1.4829
2.9829
2.4829
0.9829
2.4829
1.4829
3.9829
-4.2697
-3.8012
-5.1709
-3.4508
-3.9193
-5.3402
-1.5642
-1.427
-2.2931
-2.5497
-1.9265
-0.5998
0.0905
-4.7307
-5.5492
-5.235
2.7929
0.3629
2.7929
1.1729
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
563
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B31800000000000000000000000000001600000003C400000000000000001F000001F00040000000C0CE19E163E8693181400A903B577560282882037222028D821FE6CDA0D66FAC4B59F9639A8E6C619CAE9C7BFD4120E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazole-3-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-3-isoxazolecarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazole-3-carboxamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H20F3N3O3/c1-3-14-7-8-16(25-11-14)12-27(2)20(28)19-10-18(30-26-19)13-29-17-6-4-5-15(9-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZBFOFLRDLIZQNH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
419.145676
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H20F3N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
419.39701
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
68.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
419.145676
30
0
0
0
0
0
0
0
1
1