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

C27H23ClF3N3O4 — CID 121286134

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

4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 121286134) has the molecular formula C27H23ClF3N3O4 and a molecular weight of 545.95 g/mol. Its IUPAC name is 4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 121286134
• Molecular Formula: C27H23ClF3N3O4
• Molecular Weight: 545.95 g/mol
• Exact Mass: 545.13
• IUPAC Name: 4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: CC(C)(O)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C27H23ClF3N3O4/c1-25(2,38)12-11-20-21(22(35)33-26(13-14-26)18-9-5-17(6-10-18)23(36)37)34(24(28)32-20)15-16-3-7-19(8-4-16)27(29,30)31/h3-10,38H,13-15H2,1-2H3,(H,33,35)(H,36,37)
• InChIKey: SFVUCXBQDLXXDP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.95
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
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-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 121286134) is 4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

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

The canonical SMILES for 4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid is CC(C)(O)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.

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

The InChIKey is SFVUCXBQDLXXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O4/c1-25(2,38)12-11-20-21(22(35)33-26(13-14-26)18-9-5-17(6-10-18)23(36)37)34(24(28)32-20)15-16-3-7-19(8-4-16)27(29,30)31/h3-10,38H,13-15H2,1-2H3,(H,33,35)(H,36,37).

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

4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 545.95 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 121286134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).