2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid

C35H31ClFN3O4 — CID 163640152

IUPAC2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1CCCC(n2c(-c3ccc(OCc4cc(C(N)=O)ccc4-c4ccc(Cl)cc4)cc3F)nc3cc(C(=O)O)ccc32)C1
InChIInChI=1S/C35H31ClFN3O4/c1-20-3-2-4-26(15-20)40-32-14-8-23(35(42)43)17-31(32)39-34(40)29-13-11-27(18-30(29)37)44-19-24-16-22(33(38)41)7-12-28(24)21-5-9-25(36)10-6-21/h5-14,16-18,20,26H,2-4,15,19H2,1H3,(H2,38,41)(H,42,43)
InChIKeyIDODWQIPYVZPBP-UHFFFAOYSA-N
MW612.10 g/mol
LogP8.29
Rot. Bonds8

About 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid

2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 163640152) has the molecular formula C35H31ClFN3O4 and a molecular weight of 612.10 g/mol. Its IUPAC name is 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID163640152
Molecular FormulaC35H31ClFN3O4
Molecular Weight612.10 g/mol
Exact Mass611.20
IUPAC Name2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1CCCC(n2c(-c3ccc(OCc4cc(C(N)=O)ccc4-c4ccc(Cl)cc4)cc3F)nc3cc(C(=O)O)ccc32)C1
InChIInChI=1S/C35H31ClFN3O4/c1-20-3-2-4-26(15-20)40-32-14-8-23(35(42)43)17-31(32)39-34(40)29-13-11-27(18-30(29)37)44-19-24-16-22(33(38)41)7-12-28(24)21-5-9-25(36)10-6-21/h5-14,16-18,20,26H,2-4,15,19H2,1H3,(H2,38,41)(H,42,43)
InChIKeyIDODWQIPYVZPBP-UHFFFAOYSA-N
XLogP8.29
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.10
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid (CID 163640152) is 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid is CC1CCCC(n2c(-c3ccc(OCc4cc(C(N)=O)ccc4-c4ccc(Cl)cc4)cc3F)nc3cc(C(=O)O)ccc32)C1.
What is the InChIKey of 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is IDODWQIPYVZPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN3O4/c1-20-3-2-4-26(15-20)40-32-14-8-23(35(42)43)17-31(32)39-34(40)29-13-11-27(18-30(29)37)44-19-24-16-22(33(38)41)7-12-28(24)21-5-9-25(36)10-6-21/h5-14,16-18,20,26H,2-4,15,19H2,1H3,(H2,38,41)(H,42,43).
What are the key properties of 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid?
2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 612.10 g/mol, XLogP of 8.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163640152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).