4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid

C27H29F3N4O5 — CID 87218990

About 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 87218990) has the molecular formula C27H29F3N4O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 87218990
• Molecular Formula: C27H29F3N4O5
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.21
• IUPAC Name: 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: CCCCc1ncc(C(=O)N(C(=O)NO)C(C)Cc2ccccc2C(F)(F)F)n1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H29F3N4O5/c1-3-4-9-23-31-15-22(33(23)16-18-10-12-19(13-11-18)25(36)37)24(35)34(26(38)32-39)17(2)14-20-7-5-6-8-21(20)27(28,29)30/h5-8,10-13,15,17,39H,3-4,9,14,16H2,1-2H3,(H,32,38)(H,36,37)
• InChIKey: SYLJXHXOLMYTPL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid (CID 87218990) is 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(C(=O)N(C(=O)NO)C(C)Cc2ccccc2C(F)(F)F)n1Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?

The InChIKey is SYLJXHXOLMYTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5/c1-3-4-9-23-31-15-22(33(23)16-18-10-12-19(13-11-18)25(36)37)24(35)34(26(38)32-39)17(2)14-20-7-5-6-8-21(20)27(28,29)30/h5-8,10-13,15,17,39H,3-4,9,14,16H2,1-2H3,(H,32,38)(H,36,37).

What are the key properties of 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?

4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 546.55 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87218990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).