67195702
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8.1962
3
2
4
12.5054
9.4975
5.5981
9.9282
8.1962
6.4641
10.0327
11.0109
11.5109
10.8417
9.2896
9.0622
9.0622
8.1962
7.3301
4.732
7.3301
5.5981
8.1962
3.866
4.232
5.232
6.4641
9.0622
3.866
7.3301
3
3
9.0622
2.134
9.9282
7.3301
2.134
8.1962
3
9.4539
10.8193
11.5773
11.7331
11.3433
10.5317
8.961
8.7147
12.8698
9.5991
9.0368
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
9.5991
1.597
9.6182
10.4651
10.2382
6.7932
1.597
4.5283
4.5283
3.5283
3.5283
-1.7036
-4.1135
-0.9717
-1.4717
-1.4717
0.5283
-2.4662
-2.6741
-1.8081
-1.0649
-3.1353
-0.9717
0.0283
0.5283
0.0283
0.5283
-0.9717
0.0283
1.5283
1.0283
-0.3377
1.3944
1.5283
2.0283
2.0283
2.0283
0.5283
2.5283
3.0283
1.0283
1.5283
3.0283
2.0283
3.5283
3.5283
-2.244
-3.2638
-2.9263
-1.2293
-0.7005
-0.528
-2.6095
-3.3676
-2.2051
0.3383
-4.5283
-1.2817
-0.0277
-0.8746
-0.6477
1.0844
1.9313
1.7044
1.5283
2.1483
1.5283
2.3383
-0.0917
1.7183
3.3383
0.7183
0.9914
1.2183
2.0653
3.3383
2.3383
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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
843
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
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
00000371E07B31C00000000000000000000000000001600000003C608000000000000001D000001F00000800000E3CE19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086E8602D8C827D898C28F80000200001000000000040000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S,4R)-4-hydroxy-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,4R)-4-hydroxy-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,4R)-4-hydroxy-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,4R)-2-(hydroxymethyl)-4-oxidanyl-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,4R)-4-hydroxy-2-methylol-pyrrolidino]-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C29H31F4N3O3/c1-17-10-20(30)8-9-23(17)24-13-26(36-15-22(38)12-21(36)16-37)34-14-25(24)35(4)27(39)28(2,3)18-6-5-7-19(11-18)29(31,32)33/h5-11,13-14,21-22,37-38H,12,15-16H2,1-4H3/t21-,22+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
TUUACTFXVMDDFU-FCHUYYIVSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
545.230155
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H31F4N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
545.568353
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)N4CC(CC4CO)O
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)N4C[C@@H](C[C@H]4CO)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
76.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
545.230155
39
2
2
0
0
0
0
0
1
1