4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid

C28H28F3N3O4 — CID 121281468

About 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid

4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 121281468) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 121281468
• Molecular Formula: C28H28F3N3O4
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.20
• IUPAC Name: 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid
• SMILES: CC(C)(O)C#CC1=CN(Cc2ccc(C(F)(F)F)cc2)C(C(=O)NCc2ccc(C(=O)O)cc2)(C2CC2)N1
• InChI: InChI=1S/C28H28F3N3O4/c1-26(2,38)14-13-23-17-34(16-19-5-9-22(10-6-19)28(29,30)31)27(33-23,21-11-12-21)25(37)32-15-18-3-7-20(8-4-18)24(35)36/h3-10,17,21,33,38H,11-12,15-16H2,1-2H3,(H,32,37)(H,35,36)
• InChIKey: SBXLCYCWMYQWNV-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid (CID 121281468) is 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid is CC(C)(O)C#CC1=CN(Cc2ccc(C(F)(F)F)cc2)C(C(=O)NCc2ccc(C(=O)O)cc2)(C2CC2)N1.

What is the InChIKey of 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid?

The InChIKey is SBXLCYCWMYQWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-26(2,38)14-13-23-17-34(16-19-5-9-22(10-6-19)28(29,30)31)27(33-23,21-11-12-21)25(37)32-15-18-3-7-20(8-4-18)24(35)36/h3-10,17,21,33,38H,11-12,15-16H2,1-2H3,(H,32,37)(H,35,36).

What are the key properties of 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid?

4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 527.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 121281468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).