11157666
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7.1962
5.8301
6.8301
2
3.366
2.366
9.7942
5.2367
3.732
5.4641
5.4641
4.5981
4.5981
4.4936
3.6845
3.5154
3.0154
5.4641
4.5981
6.3301
6.3301
5.4641
4.5981
4.5981
5.5981
3.5981
4.5981
7.1962
3.732
5.4641
6.3301
3.732
5.4641
8.0622
4.5981
7.1962
6.3301
2.866
8.9282
8.0622
8.0622
8.9282
4.5536
5.2871
3.1829
3.9945
3.707
2.949
2.5138
2.6005
6.001
5.1078
6.8671
5.5981
6.2181
5.5981
3.5981
2.9781
3.5981
4.0611
3.1951
6.001
6.0201
6.8671
6.6401
4.5981
6.6592
9.4651
8.6822
8.0622
7.4422
8.0622
-5.702
-6.0681
-4.336
-5.702
-6.0681
-4.336
-1.202
5.4616
-0.702
3.298
-0.702
1.798
3.798
4.7925
3.3912
5.0004
4.1344
2.298
-2.202
1.798
0.798
0.298
-1.202
-3.202
-2.202
-2.202
0.798
0.298
-3.702
-3.702
-1.202
-4.702
-4.702
0.798
-5.202
-0.702
-5.202
-5.202
0.298
1.798
-1.202
-0.702
2.9491
4.4879
3.0268
2.8543
5.59
5.2526
4.4988
3.6736
3.608
6.0681
2.108
-2.822
-2.202
-1.582
-1.582
-2.202
-2.822
0.488
-3.392
-3.392
-1.739
-1.512
-0.6651
-5.822
-1.012
0.608
1.798
2.418
1.798
-1.822
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
908
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B31C00000000000000000000000000001800000003C608000000000000001D000001F00100800000E3CE19A1E3FF093C81200A8023777740082802931122009D8A13874988A7072C09D919460086C9602D8C8279898C28F80000200001000000000040000200000000000080000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2-hydroxycyclopentyl)amino]-3-pyridyl]-N,2-dimethyl-propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2-hydroxycyclopentyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2-hydroxycyclopentyl)amino]pyridin-3-yl]-N,2-dimethylpropanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoranyl-2-methyl-phenyl)-6-[(2-oxidanylcyclopentyl)amino]pyridin-3-yl]-N,2-dimethyl-propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2-hydroxycyclopentyl)amino]-3-pyridyl]-N,2-dimethyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C30H30F7N3O2/c1-16-10-20(31)8-9-21(16)22-14-26(39-23-6-5-7-25(23)41)38-15-24(22)40(4)27(42)28(2,3)17-11-18(29(32,33)34)13-19(12-17)30(35,36)37/h8-15,23,25,41H,5-7H2,1-4H3,(H,38,39)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SEAZMFJECQOPDV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
7.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
597.222625
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C30H30F7N3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
597.566922
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NC4CCCC4O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NC4CCCC4O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
65.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
597.222625
42
2
0
2
0
0
0
0
1
5