2313552
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8.9282
2
2.366
3.366
9.9282
7.9282
7.1962
8.9282
6.3301
8.0622
8.0622
8.9282
9.7942
9.7942
7.1962
8.9282
8.0622
9.7942
5.4641
8.0622
9.7942
8.9282
4.5981
5.4641
3.732
8.9282
4.5981
3.732
2.866
8.0622
7.8501
7.4516
9.3267
8.5297
10.0063
10.4048
10.4048
10.0063
6.3301
7.5252
10.3312
7.5252
10.3312
4.5981
6.001
8.3082
8.9282
9.5482
4.5981
3.1951
0.5
2.5
1.134
2.866
0.5
0.5
0.5
1.5
2
2
3
3.5
2
3
1.5
-0.5
-1
-1
1.5
-2
-2
-2.5
2
0.5
1.5
-3.5
0
0.5
2
1.38
3.5826
2.8923
3.975
3.975
1.4174
2.1077
2.8923
3.5826
2.62
-0.69
-0.69
-2.31
-2.31
2.62
0.19
-3.5
-4.12
-3.5
-0.62
0.19
5
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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
669
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B31804000000000000000000000000000000000003C6080000000000000014000001F04104000000C28C1D81432C182C00002880225525070C20010210200088819886488086032C091B1942008609400C8C8071888000E10000040000000002000008000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-1-(p-tolylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]-2-piperidinecarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-1-tosyl-N-[3-(trifluoromethyl)phenyl]pipecolinamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H21F3N2O3S/c1-14-8-10-17(11-9-14)29(27,28)25-12-3-2-7-18(25)19(26)24-16-6-4-5-15(13-16)20(21,22)23/h4-6,8-11,13,18H,2-3,7,12H2,1H3,(H,24,26)/t18-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CGZFHPSPVVPHKF-GOSISDBHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
426.122498
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H21F3N2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
426.45255
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=CC=CC(=C3)C(F)(F)F
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=CC=CC(=C3)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
74.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
426.122498
29
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