[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium

C32H32F3N8O3+ — CID 140816008

About [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium

[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium (PubChem CID 140816008) has the molecular formula C32H32F3N8O3+ and a molecular weight of 633.66 g/mol. Its IUPAC name is [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium
• PubChem CID: 140816008
• Molecular Formula: C32H32F3N8O3+
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.25
• IUPAC Name: [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC(C)(C)c2ncc(C[N+](C)(C)C)o2)cc1
• InChI: InChI=1S/C32H31F3N8O3/c1-20-27(26-15-16-38-42(26)23-13-11-22(36-4)12-14-23)41(30(45)40(20)24-10-8-9-21(17-24)32(33,34)35)29(44)39-31(2,3)28-37-18-25(46-28)19-43(5,6)7/h8-18H,19H2,1-3,5-7H3/p+1
• InChIKey: PKHKKCPGNHUUDA-UHFFFAOYSA-O
• XLogP: 6.06
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium?

The IUPAC name of [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium (CID 140816008) is [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium.

What is the SMILES notation for [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium?

The canonical SMILES for [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC(C)(C)c2ncc(C[N+](C)(C)C)o2)cc1.

What is the InChIKey of [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium?

The InChIKey is PKHKKCPGNHUUDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H31F3N8O3/c1-20-27(26-15-16-38-42(26)23-13-11-22(36-4)12-14-23)41(30(45)40(20)24-10-8-9-21(17-24)32(33,34)35)29(44)39-31(2,3)28-37-18-25(46-28)19-43(5,6)7/h8-18H,19H2,1-3,5-7H3/p+1.

What are the key properties of [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium?

[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium has a molecular weight of 633.66 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium is sourced from PubChem (CID 140816008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).