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

C29H34ClF3N4O4 — CID 118311146

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

methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate (PubChem CID 118311146) has the molecular formula C29H34ClF3N4O4 and a molecular weight of 595.06 g/mol. Its IUPAC name is methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate
• PubChem CID: 118311146
• Molecular Formula: C29H34ClF3N4O4
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.22
• IUPAC Name: methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate
• SMILES: COC(=O)[C@H](C)N(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/C29H34ClF3N4O4/c1-16-11-19(15-28(3,4)14-16)37-24-13-22(30)21(25(38)36(5)17(2)26(39)40-6)12-23(24)35-27(37)34-18-7-9-20(10-8-18)41-29(31,32)33/h7-10,12-13,16-17,19H,11,14-15H2,1-6H3,(H,34,35)/t16-,17+,19+/m1/s1
• InChIKey: KEMNMLXQBZJXCF-AOIWGVFYSA-N
• XLogP: 7.35
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate (CID 118311146) is methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate is COC(=O)[C@H](C)N(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 (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate?

The InChIKey is KEMNMLXQBZJXCF-AOIWGVFYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O4/c1-16-11-19(15-28(3,4)14-16)37-24-13-22(30)21(25(38)36(5)17(2)26(39)40-6)12-23(24)35-27(37)34-18-7-9-20(10-8-18)41-29(31,32)33/h7-10,12-13,16-17,19H,11,14-15H2,1-6H3,(H,34,35)/t16-,17+,19+/m1/s1.

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

methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate has a molecular weight of 595.06 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoate is sourced from PubChem (CID 118311146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).