3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid

C29H38FN3O3 — CID 118310337

IUPAC3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid
SMILESCC(C)Oc1ccc(Nc2nc3c(F)c(CCC(=O)O)ccc3n2C2CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C29H38FN3O3/c1-18(2)36-22-11-9-20(10-12-22)31-27-32-26-23(13-7-19(25(26)30)8-14-24(34)35)33(27)21-15-28(3,4)17-29(5,6)16-21/h7,9-13,18,21H,8,14-17H2,1-6H3,(H,31,32)(H,34,35)
InChIKeyGARRPMJMNOEDDE-UHFFFAOYSA-N
MW495.64 g/mol
LogP7.50
Rot. Bonds8

About 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid

3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid (PubChem CID 118310337) has the molecular formula C29H38FN3O3 and a molecular weight of 495.64 g/mol. Its IUPAC name is 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid
PubChem CID118310337
Molecular FormulaC29H38FN3O3
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Name3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid
SMILESCC(C)Oc1ccc(Nc2nc3c(F)c(CCC(=O)O)ccc3n2C2CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C29H38FN3O3/c1-18(2)36-22-11-9-20(10-12-22)31-27-32-26-23(13-7-19(25(26)30)8-14-24(34)35)33(27)21-15-28(3,4)17-29(5,6)16-21/h7,9-13,18,21H,8,14-17H2,1-6H3,(H,31,32)(H,34,35)
InChIKeyGARRPMJMNOEDDE-UHFFFAOYSA-N
XLogP7.50
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic 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 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid (CID 118310337) is 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid is CC(C)Oc1ccc(Nc2nc3c(F)c(CCC(=O)O)ccc3n2C2CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid?
The InChIKey is GARRPMJMNOEDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O3/c1-18(2)36-22-11-9-20(10-12-22)31-27-32-26-23(13-7-19(25(26)30)8-14-24(34)35)33(27)21-15-28(3,4)17-29(5,6)16-21/h7,9-13,18,21H,8,14-17H2,1-6H3,(H,31,32)(H,34,35).
What are the key properties of 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid?
3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid has a molecular weight of 495.64 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(4-propan-2-yloxyanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).