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

C28H32F4N4O4 — CID 162596238

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

methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate (PubChem CID 162596238) has the molecular formula C28H32F4N4O4 and a molecular weight of 564.58 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate
• PubChem CID: 162596238
• Molecular Formula: C28H32F4N4O4
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.24
• IUPAC Name: methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]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]3CCCC(C)(C)C3)c2cc1F
• InChI: InChI=1S/C28H32F4N4O4/c1-16(25(38)39-5)35(4)24(37)20-13-22-23(14-21(20)29)36(18-7-6-12-27(2,3)15-18)26(34-22)33-17-8-10-19(11-9-17)40-28(30,31)32/h8-11,13-14,16,18H,6-7,12,15H2,1-5H3,(H,33,34)/t16-,18-/m0/s1
• InChIKey: FEIWAEWPTMOGFE-WMZOPIPTSA-N
• XLogP: 6.59
• 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	564.58
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate (CID 162596238) is methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]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]3CCCC(C)(C)C3)c2cc1F.

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

The InChIKey is FEIWAEWPTMOGFE-WMZOPIPTSA-N. The full InChI is InChI=1S/C28H32F4N4O4/c1-16(25(38)39-5)35(4)24(37)20-13-22-23(14-21(20)29)36(18-7-6-12-27(2,3)15-18)26(34-22)33-17-8-10-19(11-9-17)40-28(30,31)32/h8-11,13-14,16,18H,6-7,12,15H2,1-5H3,(H,33,34)/t16-,18-/m0/s1.

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

methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate has a molecular weight of 564.58 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-6-fluoro-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]propanoate is sourced from PubChem (CID 162596238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).