2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid

C40H40ClN3O4 — CID 91255919

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
SMILESCC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)c(COc3ccc(-c4nc5c(C(=O)O)cccc5n4C4CCCCC4)cc3)c2)CC1
InChIInChI=1S/C40H40ClN3O4/c1-26-20-22-43(23-21-26)39(45)29-14-19-34(27-10-15-31(41)16-11-27)30(24-29)25-48-33-17-12-28(13-18-33)38-42-37-35(40(46)47)8-5-9-36(37)44(38)32-6-3-2-4-7-32/h5,8-19,24,26,32H,2-4,6-7,20-23,25H2,1H3,(H,46,47)
InChIKeyILLXJOTZBQQNCJ-UHFFFAOYSA-N
MW662.23 g/mol
LogP9.68
Rot. Bonds8

About 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid (PubChem CID 91255919) has the molecular formula C40H40ClN3O4 and a molecular weight of 662.23 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
PubChem CID91255919
Molecular FormulaC40H40ClN3O4
Molecular Weight662.23 g/mol
Exact Mass661.27
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
SMILESCC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)c(COc3ccc(-c4nc5c(C(=O)O)cccc5n4C4CCCCC4)cc3)c2)CC1
InChIInChI=1S/C40H40ClN3O4/c1-26-20-22-43(23-21-26)39(45)29-14-19-34(27-10-15-31(41)16-11-27)30(24-29)25-48-33-17-12-28(13-18-33)38-42-37-35(40(46)47)8-5-9-36(37)44(38)32-6-3-2-4-7-32/h5,8-19,24,26,32H,2-4,6-7,20-23,25H2,1H3,(H,46,47)
InChIKeyILLXJOTZBQQNCJ-UHFFFAOYSA-N
XLogP9.68
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
CID 91153627
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483197
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69473426
methyl 2-[4-[[2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 10122322
4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide
CID 141060824
2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
CID 69471953
2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 163640152
2-[4-[[2-(4-chlorophenyl)-5-(cyclopropylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69469931
2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69471361
2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide
CID 22660801

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid (CID 91255919) is 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid is CC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)c(COc3ccc(-c4nc5c(C(=O)O)cccc5n4C4CCCCC4)cc3)c2)CC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid?
The InChIKey is ILLXJOTZBQQNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClN3O4/c1-26-20-22-43(23-21-26)39(45)29-14-19-34(27-10-15-31(41)16-11-27)30(24-29)25-48-33-17-12-28(13-18-33)38-42-37-35(40(46)47)8-5-9-36(37)44(38)32-6-3-2-4-7-32/h5,8-19,24,26,32H,2-4,6-7,20-23,25H2,1H3,(H,46,47).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid has a molecular weight of 662.23 g/mol, XLogP of 9.68, 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-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 91255919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).