2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide

C34H45Cl2N5O3 — CID 157352693

About 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide

2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide (PubChem CID 157352693) has the molecular formula C34H45Cl2N5O3 and a molecular weight of 642.67 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
• PubChem CID: 157352693
• Molecular Formula: C34H45Cl2N5O3
• Molecular Weight: 642.67 g/mol
• Exact Mass: 641.29
• IUPAC Name: 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
• SMILES: CC1CCC(NC(=O)c2cc3nc(Cc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)n(C)c3cc2N2CCC(C)(O)C2)CC1
• InChI: InChI=1S/C34H45Cl2N5O3/c1-20-7-10-22(11-8-20)38-31(42)24-15-26-28(17-27(24)41-14-13-34(5,44)19-41)40(6)29(39-26)16-23-25(35)12-9-21(30(23)36)18-37-32(43)33(2,3)4/h9,12,15,17,20,22,44H,7-8,10-11,13-14,16,18-19H2,1-6H3,(H,37,43)(H,38,42)
• InChIKey: BHSKOZCEKYDPFI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide (CID 157352693) is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide is CC1CCC(NC(=O)c2cc3nc(Cc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)n(C)c3cc2N2CCC(C)(O)C2)CC1.

What is the InChIKey of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?

The InChIKey is BHSKOZCEKYDPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45Cl2N5O3/c1-20-7-10-22(11-8-20)38-31(42)24-15-26-28(17-27(24)41-14-13-34(5,44)19-41)40(6)29(39-26)16-23-25(35)12-9-21(30(23)36)18-37-32(43)33(2,3)4/h9,12,15,17,20,22,44H,7-8,10-11,13-14,16,18-19H2,1-6H3,(H,37,43)(H,38,42).

What are the key properties of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?

2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide has a molecular weight of 642.67 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 157352693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).