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

C37H35ClFN3O4 — CID 11845802

IUPAC2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCCN(C(C)=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C37H35ClFN3O4/c1-3-41(23(2)43)29-14-16-31(24-9-12-27(38)13-10-24)26(19-29)22-46-30-15-17-32(33(39)21-30)36-40-34-20-25(37(44)45)11-18-35(34)42(36)28-7-5-4-6-8-28/h9-21,28H,3-8,22H2,1-2H3,(H,44,45)
InChIKeyBZXSEKPYPNQRCD-UHFFFAOYSA-N
MW640.16 g/mol
LogP9.32
Rot. Bonds9

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

2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845802) has the molecular formula C37H35ClFN3O4 and a molecular weight of 640.16 g/mol. Its IUPAC name is 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845802
Molecular FormulaC37H35ClFN3O4
Molecular Weight640.16 g/mol
Exact Mass639.23
IUPAC Name2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCCN(C(C)=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C37H35ClFN3O4/c1-3-41(23(2)43)29-14-16-31(24-9-12-27(38)13-10-24)26(19-29)22-46-30-15-17-32(33(39)21-30)36-40-34-20-25(37(44)45)11-18-35(34)42(36)28-7-5-4-6-8-28/h9-21,28H,3-8,22H2,1-2H3,(H,44,45)
InChIKeyBZXSEKPYPNQRCD-UHFFFAOYSA-N
XLogP9.32
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.16
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845802) is 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CCN(C(C)=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is BZXSEKPYPNQRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClFN3O4/c1-3-41(23(2)43)29-14-16-31(24-9-12-27(38)13-10-24)26(19-29)22-46-30-15-17-32(33(39)21-30)36-40-34-20-25(37(44)45)11-18-35(34)42(36)28-7-5-4-6-8-28/h9-21,28H,3-8,22H2,1-2H3,(H,44,45).
What are the key properties of 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 640.16 g/mol, XLogP of 9.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).