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4.3235
4.6896
5.6896
4.813
6.9216
6.0556
3.0578
3.0578
3.5578
7.3879
7.3879
11.7821
3.0578
3.9238
2.1917
3.9238
2.1917
3.0578
2.253
3.8625
2.5637
3.9238
1.2745
1.8958
3.9238
4.7898
0.6067
0.9173
4.7898
5.6558
5.6558
6.5219
6.5219
8.2539
5.6558
8.2539
9.1478
4.7898
5.6558
9.1478
10.0539
10.0539
3.9238
4.7898
3.9238
10.918
5.1896
6.0556
3.5947
1.9797
1.5812
4.5344
4.1358
1.5812
1.9797
4.1358
4.5344
2.4472
2.8457
3.9239
1.0819
2.0884
3.3868
4.7898
0
0.5033
4.7898
6.1928
9.1407
4.7898
6.1928
9.1407
10.5897
3.3868
4.7898
3.3868
7.4586
0.366
1.732
0
14.2659
0.866
2.366
10.993
13.993
15.5228
8.493
6.493
5.9655
12.993
12.493
12.493
11.493
11.493
9.993
14.5766
14.5766
15.5271
9.493
14.3704
16.2714
8.493
9.993
15.1147
16.0652
7.993
9.493
8.493
7.993
6.993
7.993
6.493
6.993
8.5276
6.993
5.493
6.4583
8.0138
6.9722
6.493
4.993
5.493
6.4688
0.866
1.366
13.303
13.0756
12.3853
12.3853
13.0756
11.6006
10.9104
10.9104
11.6006
10.1006
9.4104
16.0231
13.7811
16.8607
8.183
10.613
14.9868
16.5267
7.373
9.803
9.1476
7.613
5.183
5.8384
8.3259
6.803
4.373
5.183
1.176
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1030
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07FB1800000000000000000000000000001600000003C78C1820000000058B1F400001F00100800000C28C19E1431C8B3C81200B80724F25C00A2802421122008982038749888E0E2C0D191942008689602C8C82F1080C00E48000040000000209000008000000040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]methyl]phenyl]-3-phenyl-6-quinoxalinecarbonitrile;2,2,2-trifluoroacetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-tris(fluoranyl)ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-[[4-(2-keto-3H-benzimidazol-1-yl)piperidino]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C34H28N6O.C2HF3O2/c35-21-24-12-15-28-30(20-24)37-32(25-6-2-1-3-7-25)33(36-28)26-13-10-23(11-14-26)22-39-18-16-27(17-19-39)40-31-9-5-4-8-29(31)38-34(40)41;3-2(4,5)1(6)7/h1-15,20,27H,16-19,22H2,(H,38,41);(H,6,7)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
TVLGJULGJAVCSQ-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
650.225323
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C36H29F3N6O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
650.64907
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
122
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
650.225323
48
0
0
0
0
0
0
0
2
2