16064039
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255
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4.5981
4.5981
3.5981
5.5981
2
2.366
3.366
13.6492
8.0622
12.3923
10.6603
9.7942
7.1962
12.3923
13.3385
13.3385
13.9221
11.5263
11.5263
10.6603
9.7942
8.9282
8.0622
8.0622
8.9282
6.3301
7.1962
7.1962
5.4641
7.1962
6.8301
5.8301
6.3301
6.3301
4.5981
5.4641
6.3301
8.0622
3.732
4.5981
5.4641
3.732
5.4641
4.5981
2.866
12.4823
13.951
13.8759
13.0875
14.383
14.383
11.1278
11.9248
11.9248
11.1278
10.4482
10.0497
14.2559
8.9282
8.9282
6.2932
7.1401
7.3671
6.3671
5.5201
5.2932
6.6401
5.7932
6.0201
6.3301
4.5981
6.001
6.3301
8.3722
8.5991
7.7522
4.9272
3.1951
4.5
-4.5
-3.5
-3.5
0
-1.366
0.366
1.7448
-0.5
4
3
1.5
1
3
2.6953
4.3047
3.5
2.5
4.5
4
2.5
3
2.5
1.5
1
-0.5
3
0
-1
4
-1.366
0.366
1.5
2.5
-0.5
-2
4.5
4.5
-1
-2.5
3
-2
4
-3.5
-0.5
2.1548
2.5991
4.614
4.8716
3.0853
3.9147
2.025
2.025
4.975
4.975
4.5826
3.8923
1.6169
3.62
0.38
-1.676
-1.903
-1.056
0.676
0.903
0.056
2.0369
1.81
0.9631
1.88
0.12
-2.31
5.12
3.9631
4.81
5.0369
2.69
-2.31
8
8
3
6
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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
1020
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FB1C00000000000000000000000000001600000003C788100000000005801D000001F00000800000E3CE19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086A8602D8C8271888C08F80000200001000000000040000200000000000000000
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-[(8S)-8-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-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-[(8S)-8-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-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-[(8S)-8-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]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-[(8S)-8-oxidanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]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-[(8S)-8-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridyl]-N,2-dimethyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C32H33F7N4O2/c1-18-11-22(33)5-6-23(18)24-15-28(43-10-9-42-8-7-27(44)26(42)17-43)40-16-25(24)41(4)29(45)30(2,3)19-12-20(31(34,35)36)14-21(13-19)32(37,38)39/h5-6,11-16,26-27,44H,7-10,17H2,1-4H3/t26?,27-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FUEBLCGUMDEZGV-GEVKEYJPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
638.249174
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C32H33F7N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
638.618842
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)N4CCN5CCC(C5C4)O
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)N4CCN5CC[C@@H](C5C4)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
59.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
638.249174
45
2
1
1
0
0
0
0
1
1