4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C24H25F4N3O3 — CID 137440277

About 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 137440277) has the molecular formula C24H25F4N3O3 and a molecular weight of 479.47 g/mol. Its IUPAC name is 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
• PubChem CID: 137440277
• Molecular Formula: C24H25F4N3O3
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.18
• IUPAC Name: 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c(F)c(C(=O)O)ccc32)CC(C)(C)C1
• InChI: InChI=1S/C24H25F4N3O3/c1-13-10-15(12-23(2,3)11-13)31-18-9-8-17(21(32)33)19(25)20(18)30-22(31)29-14-4-6-16(7-5-14)34-24(26,27)28/h4-9,13,15H,10-12H2,1-3H3,(H,29,30)(H,32,33)/t13-,15+/m0/s1
• InChIKey: UFNFXXVLCJKBBV-DZGCQCFKSA-N
• XLogP: 6.90
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 137440277) is 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c(F)c(C(=O)O)ccc32)CC(C)(C)C1.

What is the InChIKey of 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The InChIKey is UFNFXXVLCJKBBV-DZGCQCFKSA-N. The full InChI is InChI=1S/C24H25F4N3O3/c1-13-10-15(12-23(2,3)11-13)31-18-9-8-17(21(32)33)19(25)20(18)30-22(31)29-14-4-6-16(7-5-14)34-24(26,27)28/h4-9,13,15H,10-12H2,1-3H3,(H,29,30)(H,32,33)/t13-,15+/m0/s1.

What are the key properties of 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 479.47 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 137440277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).