2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid

C37H33ClFN3O4 — CID 91153627

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H33ClFN3O4/c38-25-13-11-23(12-14-25)29-17-15-27(41-19-5-10-34(41)43)20-24(29)22-46-28-16-18-30(32(39)21-28)36-40-35-31(37(44)45)8-4-9-33(35)42(36)26-6-2-1-3-7-26/h4,8-9,11-18,20-21,26H,1-3,5-7,10,19,22H2,(H,44,45)
InChIKeyYMFVIMCBDTUTDC-UHFFFAOYSA-N
MW638.14 g/mol
LogP9.07
Rot. Bonds8

About 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid (PubChem CID 91153627) has the molecular formula C37H33ClFN3O4 and a molecular weight of 638.14 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
PubChem CID91153627
Molecular FormulaC37H33ClFN3O4
Molecular Weight638.14 g/mol
Exact Mass637.21
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H33ClFN3O4/c38-25-13-11-23(12-14-25)29-17-15-27(41-19-5-10-34(41)43)20-24(29)22-46-28-16-18-30(32(39)21-28)36-40-35-31(37(44)45)8-4-9-33(35)42(36)26-6-2-1-3-7-26/h4,8-9,11-18,20-21,26H,1-3,5-7,10,19,22H2,(H,44,45)
InChIKeyYMFVIMCBDTUTDC-UHFFFAOYSA-N
XLogP9.07
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.14
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69472538
2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
CID 91255919
4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide
CID 141060824
1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopiperidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729588
2-[4-[[2-(4-chlorophenyl)-5-(cyclopropylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69469931
1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 70876730
2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69471361
2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 163640152
(6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate
CID 142198215
2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69473426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid (CID 91153627) is 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid?
The InChIKey is YMFVIMCBDTUTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClFN3O4/c38-25-13-11-23(12-14-25)29-17-15-27(41-19-5-10-34(41)43)20-24(29)22-46-28-16-18-30(32(39)21-28)36-40-35-31(37(44)45)8-4-9-33(35)42(36)26-6-2-1-3-7-26/h4,8-9,11-18,20-21,26H,1-3,5-7,10,19,22H2,(H,44,45).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid has a molecular weight of 638.14 g/mol, XLogP of 9.07, 8 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-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 91153627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).