methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

C26H30F3N3O3 — CID 137446855

About methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (PubChem CID 137446855) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
• PubChem CID: 137446855
• Molecular Formula: C26H30F3N3O3
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.22
• IUPAC Name: methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3C[C@H](C)CC(C)(C)C3)c2cc1C
• InChI: InChI=1S/C26H30F3N3O3/c1-15-10-18(14-25(3,4)13-15)32-22-11-16(2)20(23(33)34-5)12-21(22)31-24(32)30-17-6-8-19(9-7-17)35-26(27,28)29/h6-9,11-12,15,18H,10,13-14H2,1-5H3,(H,30,31)/t15-,18?/m0/s1
• InChIKey: PMNJTYOUPJCQOI-BUSXIPJBSA-N
• XLogP: 7.16
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (CID 137446855) is methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is COC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3C[C@H](C)CC(C)(C)C3)c2cc1C.

What is the InChIKey of methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?

The InChIKey is PMNJTYOUPJCQOI-BUSXIPJBSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-15-10-18(14-25(3,4)13-15)32-22-11-16(2)20(23(33)34-5)12-21(22)31-24(32)30-17-6-8-19(9-7-17)35-26(27,28)29/h6-9,11-12,15,18H,10,13-14H2,1-5H3,(H,30,31)/t15-,18?/m0/s1.

What are the key properties of methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?

methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 137446855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).