70033504
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255
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8.0622
9.0622
7.0622
5.4641
2.866
2
6.3301
3.732
2.866
3.732
2
2.866
2
3.732
4.5981
3.732
5.4641
2.866
7.1962
2
8.0622
7.1962
8.9282
8.0622
8.0622
8.9282
3.9441
4.3426
4.3426
3.9441
1.788
1.3894
1.4631
2.866
4.9966
4.1996
4.269
2.866
6.3301
1.4631
6.6592
9.4651
8.0622
9.4651
1.19
0.19
0.19
-2.31
2.19
-1.31
-0.81
0.69
0.19
1.69
1.69
-0.81
0.69
-1.31
-0.81
-2.31
-1.31
-2.81
-1.31
-2.31
-0.81
-2.31
-1.31
0.19
-2.81
-2.31
0.1074
0.7977
1.5823
2.2726
2.2726
1.5823
0.38
2.81
-0.3351
-0.3351
-2.62
-3.43
-0.19
-2.62
-2.62
-1
-3.43
-2.62
8
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26
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
521
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B21800000000000000000000000000000000000003C408000000000000001C000001F00100000000C08C19E143CC092C81000A8033577540082802031022008D8A13864980820F2C09591842008609400C8C8071C88808E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]-N-[2-(trifluoromethyl)phenyl]acetamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-N-[2-(trifluoromethyl)phenyl]acetamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]-N-[2-(trifluoromethyl)phenyl]ethanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]-N-[2-(trifluoromethyl)phenyl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H18F3N3O/c20-19(21,22)15-5-1-2-6-16(15)25-17(26)12-14-4-3-9-24-18(14)13-7-10-23-11-8-13/h1-7,9,23H,8,10-12H2,(H,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BGVWQKDQLAPILP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
361.140197
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H18F3N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
361.36093
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C(F)(F)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
54
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
361.140197
26
0
0
0
0
0
0
0
1
5