6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C25H28F3N3O3 — CID 137446953

About 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 137446953) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
• PubChem CID: 137446953
• Molecular Formula: C25H28F3N3O3
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.21
• IUPAC Name: 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(F)(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1
• InChI: InChI=1S/C25H28F3N3O3/c1-14-9-17(13-24(2,3)12-14)31-20-11-21(34-4)18(22(32)33)10-19(20)30-23(31)29-16-7-5-15(6-8-16)25(26,27)28/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H,29,30)(H,32,33)/t14-,17?/m0/s1
• InChIKey: LRPWZHSZAYKBPY-MBIQTGHCSA-N
• XLogP: 6.89
• 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	475.51
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 137446953) is 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(F)(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1.

What is the InChIKey of 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The InChIKey is LRPWZHSZAYKBPY-MBIQTGHCSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-14-9-17(13-24(2,3)12-14)31-20-11-21(34-4)18(22(32)33)10-19(20)30-23(31)29-16-7-5-15(6-8-16)25(26,27)28/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H,29,30)(H,32,33)/t14-,17?/m0/s1.

What are the key properties of 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 6.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 137446953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).