1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C29H33F2N3O3 — CID 68645313

IUPAC1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2nc3cc(F)c(F)cc3n2C(C(=O)NC2(C(=O)O)CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C29H33F2N3O3/c1-18-10-12-20(13-11-18)26-32-23-16-21(30)22(31)17-24(23)34(26)25(19-8-4-2-5-9-19)27(35)33-29(28(36)37)14-6-3-7-15-29/h10-13,16-17,19,25H,2-9,14-15H2,1H3,(H,33,35)(H,36,37)
InChIKeyMUCLEDJGITYDMC-UHFFFAOYSA-N
MW509.60 g/mol
LogP6.32
Rot. Bonds6

About 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 68645313) has the molecular formula C29H33F2N3O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID68645313
Molecular FormulaC29H33F2N3O3
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2nc3cc(F)c(F)cc3n2C(C(=O)NC2(C(=O)O)CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C29H33F2N3O3/c1-18-10-12-20(13-11-18)26-32-23-16-21(30)22(31)17-24(23)34(26)25(19-8-4-2-5-9-19)27(35)33-29(28(36)37)14-6-3-7-15-29/h10-13,16-17,19,25H,2-9,14-15H2,1H3,(H,33,35)(H,36,37)
InChIKeyMUCLEDJGITYDMC-UHFFFAOYSA-N
XLogP6.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 68645313) is 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(-c2nc3cc(F)c(F)cc3n2C(C(=O)NC2(C(=O)O)CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is MUCLEDJGITYDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O3/c1-18-10-12-20(13-11-18)26-32-23-16-21(30)22(31)17-24(23)34(26)25(19-8-4-2-5-9-19)27(35)33-29(28(36)37)14-6-3-7-15-29/h10-13,16-17,19,25H,2-9,14-15H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 509.60 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68645313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).