1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid

C28H25Cl2N3O3 — CID 23515558

IUPAC1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc1)n2C1CCCCC1
InChIInChI=1S/C28H25Cl2N3O3/c29-21-12-10-20(23(30)15-21)16-31-27(34)18-8-6-17(7-9-18)26-32-24-14-19(28(35)36)11-13-25(24)33(26)22-4-2-1-3-5-22/h6-15,22H,1-5,16H2,(H,31,34)(H,35,36)
InChIKeyWPYCTGFFOUFJJE-UHFFFAOYSA-N
MW522.43 g/mol
LogP7.14
Rot. Bonds6

About 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515558) has the molecular formula C28H25Cl2N3O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515558
Molecular FormulaC28H25Cl2N3O3
Molecular Weight522.43 g/mol
Exact Mass521.13
IUPAC Name1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc1)n2C1CCCCC1
InChIInChI=1S/C28H25Cl2N3O3/c29-21-12-10-20(23(30)15-21)16-31-27(34)18-8-6-17(7-9-18)26-32-24-14-19(28(35)36)11-13-25(24)33(26)22-4-2-1-3-5-22/h6-15,22H,1-5,16H2,(H,31,34)(H,35,36)
InChIKeyWPYCTGFFOUFJJE-UHFFFAOYSA-N
XLogP7.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515558) is 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is WPYCTGFFOUFJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3/c29-21-12-10-20(23(30)15-21)16-31-27(34)18-8-6-17(7-9-18)26-32-24-14-19(28(35)36)11-13-25(24)33(26)22-4-2-1-3-5-22/h6-15,22H,1-5,16H2,(H,31,34)(H,35,36).
What are the key properties of 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 522.43 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).