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

C37H35ClFN3O4 — CID 11845617

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C37H35ClFN3O4/c1-22(2)40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(18-24)21-46-29-14-16-31(32(39)20-29)35-41-33-19-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-20,22,28H,3-7,21H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyXTMQYZFYOUNZTG-UHFFFAOYSA-N
MW640.16 g/mol
LogP9.08
Rot. Bonds9

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

2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845617) has the molecular formula C37H35ClFN3O4 and a molecular weight of 640.16 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845617
Molecular FormulaC37H35ClFN3O4
Molecular Weight640.16 g/mol
Exact Mass639.23
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C37H35ClFN3O4/c1-22(2)40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(18-24)21-46-29-14-16-31(32(39)20-29)35-41-33-19-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-20,22,28H,3-7,21H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyXTMQYZFYOUNZTG-UHFFFAOYSA-N
XLogP9.08
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.16
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Jtk-109
CID 11686018
2-[5-chloro-2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 137502080
2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995949
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10122014
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-[[5-Chloro-2-(p-tolyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10143976
2-[4-[Bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144617
2-[4-[[5-Chloro-2-(3-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144618

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845617) is 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is XTMQYZFYOUNZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClFN3O4/c1-22(2)40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(18-24)21-46-29-14-16-31(32(39)20-29)35-41-33-19-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-20,22,28H,3-7,21H2,1-2H3,(H,40,43)(H,44,45).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 640.16 g/mol, XLogP of 9.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).