N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

C31H33F3N7O2+ — CID 140816032

About N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (PubChem CID 140816032) has the molecular formula C31H33F3N7O2+ and a molecular weight of 592.65 g/mol. Its IUPAC name is N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• PubChem CID: 140816032
• Molecular Formula: C31H33F3N7O2+
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.26
• IUPAC Name: N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CC[N+](CC)(CC)CC2)cc1
• InChI: InChI=1S/C31H32F3N7O2/c1-5-41(6-2)18-15-24(16-19-41)37-29(42)39-28(27-14-17-36-40(27)25-12-10-23(35-4)11-13-25)21(3)38(30(39)43)26-9-7-8-22(20-26)31(32,33)34/h7-14,17,20,24H,5-6,15-16,18-19H2,1-3H3/p+1
• InChIKey: JOMBYJBMBXOGPY-UHFFFAOYSA-O
• XLogP: 5.95
• TPSA: 78.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The IUPAC name of N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (CID 140816032) is N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

What is the SMILES notation for N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The canonical SMILES for N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CC[N+](CC)(CC)CC2)cc1.

What is the InChIKey of N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The InChIKey is JOMBYJBMBXOGPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32F3N7O2/c1-5-41(6-2)18-15-24(16-19-41)37-29(42)39-28(27-14-17-36-40(27)25-12-10-23(35-4)11-13-25)21(3)38(30(39)43)26-9-7-8-22(20-26)31(32,33)34/h7-14,17,20,24H,5-6,15-16,18-19H2,1-3H3/p+1.

What are the key properties of N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide has a molecular weight of 592.65 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-diethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 140816032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).