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8.1962
3
2
4
12.0007
5.5981
9.9282
8.1962
6.4641
10.8417
11.5109
11.0109
10.0327
11.0497
9.0622
9.0622
8.1962
4.732
7.3301
7.3301
5.5981
3.866
8.1962
4.232
5.232
6.4641
9.0622
3.866
3
7.3301
3
2.134
9.0622
9.9282
2.134
7.3301
8.1962
3
10.3599
12.0125
11.9257
10.8193
11.5773
9.4127
9.9679
10.9634
10.43
9.5991
12.1296
6.7932
3.6951
3.922
4.769
5.769
5.542
4.6951
7.0841
6.4641
5.8441
4.403
3
6.7932
1.597
9.5991
1.597
9.6182
10.4651
10.2382
6.7932
3.6012
3.6012
2.6012
2.6012
-0.7049
-1.8988
-2.3988
-2.3988
-0.3988
-1.992
-2.7352
-3.6012
-3.3933
-1.0139
-1.8988
-0.8988
-0.3988
-0.3988
-0.8988
-1.8988
-0.8988
0.1012
0.6012
-1.2648
0.4672
0.6012
1.1012
1.1012
-0.3988
1.1012
1.6012
0.1012
2.1012
0.6012
1.1012
2.1012
2.6012
2.6012
-1.6019
-3.0996
-2.2744
-4.1909
-3.8534
-3.3933
-4.0099
-0.3999
-0.9923
-0.5888
-0.0984
-2.2088
-0.9548
-1.8017
-1.5748
0.1572
1.0042
0.7772
0.6012
1.2212
0.6012
1.4112
-1.0188
0.7912
-0.2088
2.4112
1.4112
0.0643
0.2912
1.1382
2.4112
8
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6
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
809
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B31C00000000000000000000000000001600000003C608000000000000001D000001F00000800000E28E19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086C8602D8C8279898C28F80000200001000000000040000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(4-fluoranyl-2-methyl-phenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S)-2-methylolpyrrolidino]-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C29H31F4N3O2/c1-18-13-21(30)10-11-23(18)24-15-26(36-12-6-9-22(36)17-37)34-16-25(24)35(4)27(38)28(2,3)19-7-5-8-20(14-19)29(31,32)33/h5,7-8,10-11,13-16,22,37H,6,9,12,17H2,1-4H3/t22-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FYYLCDXHQGJDEZ-QFIPXVFZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
529.23524
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H31F4N3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
529.568953
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3)C(F)(F)F)N4CCCC4CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3)C(F)(F)F)N4CCC[C@H]4CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
56.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
529.23524
38
1
1
0
0
0
0
0
1
1