1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

C34H28Cl2N4O4 — CID 23515501

About 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515501) has the molecular formula C34H28Cl2N4O4 and a molecular weight of 627.53 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
• PubChem CID: 23515501
• Molecular Formula: C34H28Cl2N4O4
• Molecular Weight: 627.53 g/mol
• Exact Mass: 626.15
• IUPAC Name: 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3cccc(NC(=O)c4cc(Cl)cc(Cl)c4)c3)c1)n2C1CCCCC1
• InChI: InChI=1S/C34H28Cl2N4O4/c35-24-15-23(16-25(36)18-24)33(42)38-27-9-5-8-26(19-27)37-32(41)21-7-4-6-20(14-21)31-39-29-17-22(34(43)44)12-13-30(29)40(31)28-10-2-1-3-11-28/h4-9,12-19,28H,1-3,10-11H2,(H,37,41)(H,38,42)(H,43,44)
• InChIKey: ARXZKGARSNWBSH-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515501) is 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3cccc(NC(=O)c4cc(Cl)cc(Cl)c4)c3)c1)n2C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?

The InChIKey is ARXZKGARSNWBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N4O4/c35-24-15-23(16-25(36)18-24)33(42)38-27-9-5-8-26(19-27)37-32(41)21-7-4-6-20(14-21)31-39-29-17-22(34(43)44)12-13-30(29)40(31)28-10-2-1-3-11-28/h4-9,12-19,28H,1-3,10-11H2,(H,37,41)(H,38,42)(H,43,44).

What are the key properties of 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?

1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 627.53 g/mol, XLogP of 8.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).