3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile

C127H110Cl4F8N16O4 — CID 157333721

IUPAC3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1.CC(C)(C)OC(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1.N#Cc1cccc(-c2ccc(C3(c4nc5cc(Cl)c(Cl)cc5[nH]4)CC34CCN(Cc3ccccc3)CC4)cc2)c1.N#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1
InChIInChI=1S/C34H28Cl2N4.C33H30F4N4O2.C32H30Cl2N4O2.C28H22F4N4/c35-28-18-30-31(19-29(28)36)39-32(38-30)34(27-11-9-25(10-12-27)26-8-4-7-24(17-26)20-37)22-33(34)13-15-40(16-14-33)21-23-5-2-1-3-6-23;1-30(2,3)43-29(42)41-13-11-31(12-14-41)19-32(31,23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-38)28-39-26-16-24(33(35,36)37)25(34)17-27(26)40-28;1-30(2,3)40-29(39)38-13-11-31(12-14-38)19-32(31,28-36-26-16-24(33)25(34)17-27(26)37-28)23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-35;29-22-14-24-23(13-21(22)28(30,31)32)35-25(36-24)27(16-26(27)8-10-34-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-33/h1-12,17-19H,13-16,21-22H2,(H,38,39);4-10,15-17H,11-14,19H2,1-3H3,(H,39,40);4-10,15-17H,11-14,19H2,1-3H3,(H,36,37);1-7,12-14,34H,8-11,16H2,(H,35,36)
InChIKeyBFOYIKFSIBBBCJ-UHFFFAOYSA-N
MW2218.18 g/mol
LogP30.78
Rot. Bonds14

About 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile

3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile (PubChem CID 157333721) has the molecular formula C127H110Cl4F8N16O4 and a molecular weight of 2218.18 g/mol. Its IUPAC name is 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
PubChem CID157333721
Molecular FormulaC127H110Cl4F8N16O4
Molecular Weight2218.18 g/mol
Exact Mass2214.75
IUPAC Name3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1.CC(C)(C)OC(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1.N#Cc1cccc(-c2ccc(C3(c4nc5cc(Cl)c(Cl)cc5[nH]4)CC34CCN(Cc3ccccc3)CC4)cc2)c1.N#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1
InChIInChI=1S/C34H28Cl2N4.C33H30F4N4O2.C32H30Cl2N4O2.C28H22F4N4/c35-28-18-30-31(19-29(28)36)39-32(38-30)34(27-11-9-25(10-12-27)26-8-4-7-24(17-26)20-37)22-33(34)13-15-40(16-14-33)21-23-5-2-1-3-6-23;1-30(2,3)43-29(42)41-13-11-31(12-14-41)19-32(31,23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-38)28-39-26-16-24(33(35,36)37)25(34)17-27(26)40-28;1-30(2,3)40-29(39)38-13-11-31(12-14-38)19-32(31,28-36-26-16-24(33)25(34)17-27(26)37-28)23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-35;29-22-14-24-23(13-21(22)28(30,31)32)35-25(36-24)27(16-26(27)8-10-34-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-33/h1-12,17-19H,13-16,21-22H2,(H,38,39);4-10,15-17H,11-14,19H2,1-3H3,(H,39,40);4-10,15-17H,11-14,19H2,1-3H3,(H,36,37);1-7,12-14,34H,8-11,16H2,(H,35,36)
InChIKeyBFOYIKFSIBBBCJ-UHFFFAOYSA-N
XLogP30.78
TPSA284.23 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002218.18
LogP ≤ 530.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 58860883
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 11365345
4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
CID 11410213
5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
CID 158226467
tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 146471172
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-phenoxybenzaldehyde;hydrochloride
CID 157434992
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
CID 91424142
tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675499
3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile
CID 143014568
tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane
CID 143699084
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile (CID 157333721) is 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile is CC(C)(C)OC(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1.CC(C)(C)OC(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1.N#Cc1cccc(-c2ccc(C3(c4nc5cc(Cl)c(Cl)cc5[nH]4)CC34CCN(Cc3ccccc3)CC4)cc2)c1.N#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1.
What is the InChIKey of 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
The InChIKey is BFOYIKFSIBBBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N4.C33H30F4N4O2.C32H30Cl2N4O2.C28H22F4N4/c35-28-18-30-31(19-29(28)36)39-32(38-30)34(27-11-9-25(10-12-27)26-8-4-7-24(17-26)20-37)22-33(34)13-15-40(16-14-33)21-23-5-2-1-3-6-23;1-30(2,3)43-29(42)41-13-11-31(12-14-41)19-32(31,23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-38)28-39-26-16-24(33(35,36)37)25(34)17-27(26)40-28;1-30(2,3)40-29(39)38-13-11-31(12-14-38)19-32(31,28-36-26-16-24(33)25(34)17-27(26)37-28)23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-35;29-22-14-24-23(13-21(22)28(30,31)32)35-25(36-24)27(16-26(27)8-10-34-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-33/h1-12,17-19H,13-16,21-22H2,(H,38,39);4-10,15-17H,11-14,19H2,1-3H3,(H,39,40);4-10,15-17H,11-14,19H2,1-3H3,(H,36,37);1-7,12-14,34H,8-11,16H2,(H,35,36).
What are the key properties of 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile has a molecular weight of 2218.18 g/mol, XLogP of 30.78, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 157333721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).