methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate

C28H34F3N3O3 — CID 118318726

About methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate

methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate (PubChem CID 118318726) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
• PubChem CID: 118318726
• Molecular Formula: C28H34F3N3O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.26
• IUPAC Name: methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
• SMILES: COC(=O)Cc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1C
• InChI: InChI=1S/C28H34F3N3O3/c1-17-11-23-22(12-18(17)13-24(35)36-6)33-25(32-19-7-9-21(10-8-19)37-28(29,30)31)34(23)20-14-26(2,3)16-27(4,5)15-20/h7-12,20H,13-16H2,1-6H3,(H,32,33)
• InChIKey: FFRIXSVOZIDDAK-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?

The IUPAC name of methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate (CID 118318726) is methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate.

What is the SMILES notation for methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?

The canonical SMILES for methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate is COC(=O)Cc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1C.

What is the InChIKey of methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?

The InChIKey is FFRIXSVOZIDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-17-11-23-22(12-18(17)13-24(35)36-6)33-25(32-19-7-9-21(10-8-19)37-28(29,30)31)34(23)20-14-26(2,3)16-27(4,5)15-20/h7-12,20H,13-16H2,1-6H3,(H,32,33).

What are the key properties of methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate?

methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate has a molecular weight of 517.59 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate is sourced from PubChem (CID 118318726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).