2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium

C38H45F3N7O3+ — CID 162619121

About 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium

2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium (PubChem CID 162619121) has the molecular formula C38H45F3N7O3+ and a molecular weight of 704.82 g/mol. Its IUPAC name is 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium
• PubChem CID: 162619121
• Molecular Formula: C38H45F3N7O3+
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.35
• IUPAC Name: 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)CCCC2CCC(C(=O)N(C)CC[N+](C)(C)C)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C38H45F3N7O3/c1-26-35(33-20-21-43-47(33)31-18-14-28(25-42)15-19-31)46(37(51)45(26)32-10-7-9-30(24-32)38(39,40)41)34(49)11-6-8-27-12-16-29(17-13-27)36(50)44(2)22-23-48(3,4)5/h7,9-10,14-15,18-21,24,27,29H,6,8,11-13,16-17,22-23H2,1-5H3/q+1
• InChIKey: INNSHUFPMYGXPA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 105.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium (CID 162619121) is 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)CCCC2CCC(C(=O)N(C)CC[N+](C)(C)C)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium?

The InChIKey is INNSHUFPMYGXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N7O3/c1-26-35(33-20-21-43-47(33)31-18-14-28(25-42)15-19-31)46(37(51)45(26)32-10-7-9-30(24-32)38(39,40)41)34(49)11-6-8-27-12-16-29(17-13-27)36(50)44(2)22-23-48(3,4)5/h7,9-10,14-15,18-21,24,27,29H,6,8,11-13,16-17,22-23H2,1-5H3/q+1.

What are the key properties of 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium?

2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium has a molecular weight of 704.82 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium is sourced from PubChem (CID 162619121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).