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

C29H33F3N4O5 — CID 87218688

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

1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate (PubChem CID 87218688) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 87218688
• Molecular Formula: C29H33F3N4O5
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.24
• IUPAC Name: 1,1,1-trifluoropropan-2-yl 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)OC(C)C(F)(F)F)cc1
• InChI: InChI=1S/C29H33F3N4O5/c1-3-4-10-25-33-17-24(27(38)34-23(16-26(37)35-40)15-20-8-6-5-7-9-20)36(25)18-21-11-13-22(14-12-21)28(39)41-19(2)29(30,31)32/h5-9,11-14,17,19,23,40H,3-4,10,15-16,18H2,1-2H3,(H,34,38)(H,35,37)
• InChIKey: NKSVQHFSBFFUNC-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate (CID 87218688) is 1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate.

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

The canonical SMILES for 1,1,1-trifluoropropan-2-yl 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)OC(C)C(F)(F)F)cc1.

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

The InChIKey is NKSVQHFSBFFUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O5/c1-3-4-10-25-33-17-24(27(38)34-23(16-26(37)35-40)15-20-8-6-5-7-9-20)36(25)18-21-11-13-22(14-12-21)28(39)41-19(2)29(30,31)32/h5-9,11-14,17,19,23,40H,3-4,10,15-16,18H2,1-2H3,(H,34,38)(H,35,37).

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

1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 574.60 g/mol, XLogP of 4.62, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 87218688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).