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

C25H21ClF3N3O4 — CID 86580538

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

4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 86580538) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 86580538
• Molecular Formula: C25H21ClF3N3O4
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.12
• IUPAC Name: 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid
• SMILES: CC(C)(O)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H21ClF3N3O4/c1-24(2,36)12-11-19-20(21(33)30-13-15-3-7-17(8-4-15)22(34)35)32(23(26)31-19)14-16-5-9-18(10-6-16)25(27,28)29/h3-10,36H,13-14H2,1-2H3,(H,30,33)(H,34,35)
• InChIKey: QVBDJJZXDYIHBO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	4.35
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-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid (CID 86580538) is 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid is CC(C)(O)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(C(=O)O)cc1.

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

The InChIKey is QVBDJJZXDYIHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c1-24(2,36)12-11-19-20(21(33)30-13-15-3-7-17(8-4-15)22(34)35)32(23(26)31-19)14-16-5-9-18(10-6-16)25(27,28)29/h3-10,36H,13-14H2,1-2H3,(H,30,33)(H,34,35).

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

4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 519.91 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 86580538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).