2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile

C27H28Cl2N4O — CID 159126625

IUPAC2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
SMILESCc1cc(C#N)cc2c1nc(Cc1c(Cl)ccc(C(=O)N3CCC(C4CCC4)CC3)c1Cl)n2C
InChIInChI=1S/C27H28Cl2N4O/c1-16-12-17(15-30)13-23-26(16)31-24(32(23)2)14-21-22(28)7-6-20(25(21)29)27(34)33-10-8-19(9-11-33)18-4-3-5-18/h6-7,12-13,18-19H,3-5,8-11,14H2,1-2H3
InChIKeyWNGUVDILDRGODE-UHFFFAOYSA-N
MW495.45 g/mol
LogP6.30
Rot. Bonds4

About 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile

2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile (PubChem CID 159126625) has the molecular formula C27H28Cl2N4O and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
PubChem CID159126625
Molecular FormulaC27H28Cl2N4O
Molecular Weight495.45 g/mol
Exact Mass494.16
IUPAC Name2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
SMILESCc1cc(C#N)cc2c1nc(Cc1c(Cl)ccc(C(=O)N3CCC(C4CCC4)CC3)c1Cl)n2C
InChIInChI=1S/C27H28Cl2N4O/c1-16-12-17(15-30)13-23-26(16)31-24(32(23)2)14-21-22(28)7-6-20(25(21)29)27(34)33-10-8-19(9-11-33)18-4-3-5-18/h6-7,12-13,18-19H,3-5,8-11,14H2,1-2H3
InChIKeyWNGUVDILDRGODE-UHFFFAOYSA-N
XLogP6.30
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2,6-dichloro-3-(4-ethylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-methylbutan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159248405
2,4-dichloro-3-[(1,4,6-trimethylbenzimidazol-2-yl)methyl]benzoic acid
CID 145203620
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone
CID 160745487
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-propylpyrrolidin-1-yl)methanone
CID 160868988
2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
CID 146950862
2-azaspiro[3.3]heptan-2-yl-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3,4-dimethylpiperazin-1-yl)methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 160572105
N-[5-[2,4-dichloro-3-[(6-cyano-1,4-dimethylbenzimidazol-2-yl)methyl]phenyl]-3-methoxypentyl]formamide
CID 146493989
1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
CID 160900415
2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid
CID 146494285
2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide
CID 145206642
[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 162228980
2-[[2,6-dichloro-3-(piperidine-1-carbonyl)phenyl]methyl]-1H-indole-5-carbonitrile
CID 146493692

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile (CID 159126625) is 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile is Cc1cc(C#N)cc2c1nc(Cc1c(Cl)ccc(C(=O)N3CCC(C4CCC4)CC3)c1Cl)n2C.
What is the InChIKey of 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile?
The InChIKey is WNGUVDILDRGODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O/c1-16-12-17(15-30)13-23-26(16)31-24(32(23)2)14-21-22(28)7-6-20(25(21)29)27(34)33-10-8-19(9-11-33)18-4-3-5-18/h6-7,12-13,18-19H,3-5,8-11,14H2,1-2H3.
What are the key properties of 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile?
2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile has a molecular weight of 495.45 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 159126625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).