[4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate

C34H35F3N4O6 — CID 87219158

About [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate

[4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate (PubChem CID 87219158) has the molecular formula C34H35F3N4O6 and a molecular weight of 652.67 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 87219158
• Molecular Formula: C34H35F3N4O6
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.25
• IUPAC Name: [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(C(=O)NC(CC(=O)NO)Cc2ccccc2)n1Cc1ccc(C(=O)OCc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C34H35F3N4O6/c1-2-3-9-30-38-20-29(32(43)39-27(19-31(42)40-45)18-23-7-5-4-6-8-23)41(30)21-24-10-14-26(15-11-24)33(44)46-22-25-12-16-28(17-13-25)47-34(35,36)37/h4-8,10-17,20,27,45H,2-3,9,18-19,21-22H2,1H3,(H,39,43)(H,40,42)
• InChIKey: GEYJRQROJLYUCL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate (CID 87219158) is [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate.

What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate?

The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(C(=O)NC(CC(=O)NO)Cc2ccccc2)n1Cc1ccc(C(=O)OCc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate?

The InChIKey is GEYJRQROJLYUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O6/c1-2-3-9-30-38-20-29(32(43)39-27(19-31(42)40-45)18-23-7-5-4-6-8-23)41(30)21-24-10-14-26(15-11-24)33(44)46-22-25-12-16-28(17-13-25)47-34(35,36)37/h4-8,10-17,20,27,45H,2-3,9,18-19,21-22H2,1H3,(H,39,43)(H,40,42).

What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate?

[4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 652.67 g/mol, XLogP of 5.77, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 87219158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).