(2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid

C28H33F3N4O4 — CID 118318242

About (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid

(2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 118318242) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 118318242
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
• SMILES: C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N(C)[C@@H](C)C(=O)O)ccc32)CC(C)(C)C1
• InChI: InChI=1S/C28H33F3N4O4/c1-16-12-20(15-27(3,4)14-16)35-23-11-6-18(24(36)34(5)17(2)25(37)38)13-22(23)33-26(35)32-19-7-9-21(10-8-19)39-28(29,30)31/h6-11,13,16-17,20H,12,14-15H2,1-5H3,(H,32,33)(H,37,38)/t16-,17-,20+/m0/s1
• InChIKey: CXLBWEMHMDEIOF-ABSDTBQOSA-N
• XLogP: 6.61
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 118318242) is (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N(C)[C@@H](C)C(=O)O)ccc32)CC(C)(C)C1.

What is the InChIKey of (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid?

The InChIKey is CXLBWEMHMDEIOF-ABSDTBQOSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-16-12-20(15-27(3,4)14-16)35-23-11-6-18(24(36)34(5)17(2)25(37)38)13-22(23)33-26(35)32-19-7-9-21(10-8-19)39-28(29,30)31/h6-11,13,16-17,20H,12,14-15H2,1-5H3,(H,32,33)(H,37,38)/t16-,17-,20+/m0/s1.

What are the key properties of (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid?

(2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 546.59 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118318242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).