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

C35H31ClFN3O4 — CID 11845436

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H31ClFN3O4/c1-38-34(41)22-9-14-28(21-7-11-25(36)12-8-21)24(17-22)20-44-27-13-15-29(30(37)19-27)33-39-31-18-23(35(42)43)10-16-32(31)40(33)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,41)(H,42,43)
InChIKeyJLJLVMCBFYHKKP-UHFFFAOYSA-N
MW612.10 g/mol
LogP8.30
Rot. Bonds8

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

2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845436) has the molecular formula C35H31ClFN3O4 and a molecular weight of 612.10 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845436
Molecular FormulaC35H31ClFN3O4
Molecular Weight612.10 g/mol
Exact Mass611.20
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H31ClFN3O4/c1-38-34(41)22-9-14-28(21-7-11-25(36)12-8-21)24(17-22)20-44-27-13-15-29(30(37)19-27)33-39-31-18-23(35(42)43)10-16-32(31)40(33)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,41)(H,42,43)
InChIKeyJLJLVMCBFYHKKP-UHFFFAOYSA-N
XLogP8.30
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.10
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845436) is 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CNC(=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-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is JLJLVMCBFYHKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN3O4/c1-38-34(41)22-9-14-28(21-7-11-25(36)12-8-21)24(17-22)20-44-27-13-15-29(30(37)19-27)33-39-31-18-23(35(42)43)10-16-32(31)40(33)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,41)(H,42,43).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 612.10 g/mol, XLogP of 8.30, 8 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-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).