2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride

C38H38Cl2FN3O4 — CID 69471361

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.Cl
InChIInChI=1S/C38H37ClFN3O4.ClH/c1-3-42(4-2)37(44)25-12-17-31(24-10-14-28(39)15-11-24)27(20-25)23-47-30-16-18-32(33(40)22-30)36-41-34-21-26(38(45)46)13-19-35(34)43(36)29-8-6-5-7-9-29;/h10-22,29H,3-9,23H2,1-2H3,(H,45,46);1H
InChIKeyUOPSUSKZKPTZHQ-UHFFFAOYSA-N
MW690.64 g/mol
LogP9.85
Rot. Bonds10

About 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride

2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 69471361) has the molecular formula C38H38Cl2FN3O4 and a molecular weight of 690.64 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
PubChem CID69471361
Molecular FormulaC38H38Cl2FN3O4
Molecular Weight690.64 g/mol
Exact Mass689.22
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.Cl
InChIInChI=1S/C38H37ClFN3O4.ClH/c1-3-42(4-2)37(44)25-12-17-31(24-10-14-28(39)15-11-24)27(20-25)23-47-30-16-18-32(33(40)22-30)36-41-34-21-26(38(45)46)13-19-35(34)43(36)29-8-6-5-7-9-29;/h10-22,29H,3-9,23H2,1-2H3,(H,45,46);1H
InChIKeyUOPSUSKZKPTZHQ-UHFFFAOYSA-N
XLogP9.85
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.64
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride (CID 69471361) is 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride is CCN(CC)C(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.Cl.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is UOPSUSKZKPTZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClFN3O4.ClH/c1-3-42(4-2)37(44)25-12-17-31(24-10-14-28(39)15-11-24)27(20-25)23-47-30-16-18-32(33(40)22-30)36-41-34-21-26(38(45)46)13-19-35(34)43(36)29-8-6-5-7-9-29;/h10-22,29H,3-9,23H2,1-2H3,(H,45,46);1H.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 690.64 g/mol, XLogP of 9.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 69471361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).