2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide

C33H33F3N8O3 — CID 87219071

About 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide

2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide (PubChem CID 87219071) has the molecular formula C33H33F3N8O3 and a molecular weight of 646.67 g/mol. Its IUPAC name is 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
• PubChem CID: 87219071
• Molecular Formula: C33H33F3N8O3
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.26
• IUPAC Name: 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
• SMILES: CCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccccc2C(F)(F)F)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H33F3N8O3/c1-2-3-12-29-37-19-28(32(46)38-24(18-30(45)41-47)17-23-8-4-7-11-27(23)33(34,35)36)44(29)20-21-13-15-22(16-14-21)25-9-5-6-10-26(25)31-39-42-43-40-31/h4-11,13-16,19,24,47H,2-3,12,17-18,20H2,1H3,(H,38,46)(H,41,45)(H,39,40,42,43)/t24-/m1/s1
• InChIKey: MSRASAJSKPKMLH-XMMPIXPASA-N
• XLogP: 5.38
• TPSA: 150.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
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 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide?

The IUPAC name of 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide (CID 87219071) is 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide.

What is the SMILES notation for 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide?

The canonical SMILES for 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide is CCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccccc2C(F)(F)F)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide?

The InChIKey is MSRASAJSKPKMLH-XMMPIXPASA-N. The full InChI is InChI=1S/C33H33F3N8O3/c1-2-3-12-29-37-19-28(32(46)38-24(18-30(45)41-47)17-23-8-4-7-11-27(23)33(34,35)36)44(29)20-21-13-15-22(16-14-21)25-9-5-6-10-26(25)31-39-42-43-40-31/h4-11,13-16,19,24,47H,2-3,12,17-18,20H2,1H3,(H,38,46)(H,41,45)(H,39,40,42,43)/t24-/m1/s1.

What are the key properties of 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide?

2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 646.67 g/mol, XLogP of 5.38, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 87219071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).