2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane

C31H36F6N4O2 — CID 162129464

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane (PubChem CID 162129464) has the molecular formula C31H36F6N4O2 and a molecular weight of 610.64 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane
• PubChem CID: 162129464
• Molecular Formula: C31H36F6N4O2
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.27
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane
• SMILES: C.Cc1ccccc1-c1cc(N2CCN(C)CC2)[n+]([O-])cc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H32F6N4O2.CH4/c1-19-8-6-7-9-23(19)24-17-26(39-12-10-37(4)11-13-39)40(42)18-25(24)38(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36;/h6-9,14-18H,10-13H2,1-5H3;1H4
• InChIKey: QUUKHWCEFZVHPA-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 53.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane (CID 162129464) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane is C.Cc1ccccc1-c1cc(N2CCN(C)CC2)[n+]([O-])cc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane?

The InChIKey is QUUKHWCEFZVHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N4O2.CH4/c1-19-8-6-7-9-23(19)24-17-26(39-12-10-37(4)11-13-39)40(42)18-25(24)38(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36;/h6-9,14-18H,10-13H2,1-5H3;1H4.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane?

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane has a molecular weight of 610.64 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1-oxidopyridin-1-ium-3-yl]propanamide;methane is sourced from PubChem (CID 162129464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).