methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate

C28H32ClF3N4O4 — CID 118318355

About methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate

methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate (PubChem CID 118318355) has the molecular formula C28H32ClF3N4O4 and a molecular weight of 581.04 g/mol. Its IUPAC name is methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate
• PubChem CID: 118318355
• Molecular Formula: C28H32ClF3N4O4
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.21
• IUPAC Name: methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1Cl
• InChI: InChI=1S/C28H32ClF3N4O4/c1-16-10-18(14-27(2,3)13-16)36-23-12-21(29)20(25(38)35(4)15-24(37)39-5)11-22(23)34-26(36)33-17-6-8-19(9-7-17)40-28(30,31)32/h6-9,11-12,16,18H,10,13-15H2,1-5H3,(H,33,34)/t16-,18+/m1/s1
• InChIKey: WMGSRGHPVOMLDF-AEFFLSMTSA-N
• XLogP: 6.96
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate (CID 118318355) is methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1Cl.

What is the InChIKey of methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate?

The InChIKey is WMGSRGHPVOMLDF-AEFFLSMTSA-N. The full InChI is InChI=1S/C28H32ClF3N4O4/c1-16-10-18(14-27(2,3)13-16)36-23-12-21(29)20(25(38)35(4)15-24(37)39-5)11-22(23)34-26(36)33-17-6-8-19(9-7-17)40-28(30,31)32/h6-9,11-12,16,18H,10,13-15H2,1-5H3,(H,33,34)/t16-,18+/m1/s1.

What are the key properties of methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate?

methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate has a molecular weight of 581.04 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate is sourced from PubChem (CID 118318355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).