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

C35H31ClFN3O4 — CID 11845800

IUPAC2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H31ClFN3O4/c1-21(41)38-26-12-14-29(22-7-10-25(36)11-8-22)24(17-26)20-44-28-13-15-30(31(37)19-28)34-39-32-18-23(35(42)43)9-16-33(32)40(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20H2,1H3,(H,38,41)(H,42,43)
InChIKeyDBAZAUWEDZAMHO-UHFFFAOYSA-N
MW612.10 g/mol
LogP8.90
Rot. Bonds8

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

2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845800) has the molecular formula C35H31ClFN3O4 and a molecular weight of 612.10 g/mol. Its IUPAC name is 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845800
Molecular FormulaC35H31ClFN3O4
Molecular Weight612.10 g/mol
Exact Mass611.20
IUPAC Name2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H31ClFN3O4/c1-21(41)38-26-12-14-29(22-7-10-25(36)11-8-22)24(17-26)20-44-28-13-15-30(31(37)19-28)34-39-32-18-23(35(42)43)9-16-33(32)40(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20H2,1H3,(H,38,41)(H,42,43)
InChIKeyDBAZAUWEDZAMHO-UHFFFAOYSA-N
XLogP8.90
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 ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845800) is 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is DBAZAUWEDZAMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN3O4/c1-21(41)38-26-12-14-29(22-7-10-25(36)11-8-22)24(17-26)20-44-28-13-15-30(31(37)19-28)34-39-32-18-23(35(42)43)9-16-33(32)40(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20H2,1H3,(H,38,41)(H,42,43).
What are the key properties of 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 612.10 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).