2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

C30H32F6N4O3 — CID 172799781

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 172799781) has the molecular formula C30H32F6N4O3 and a molecular weight of 610.60 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 172799781
• Molecular Formula: C30H32F6N4O3
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.24
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1ccccc1-c1cc(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnc1[N+]1([O-])CCN(O)CC1C
• InChI: InChI=1S/C30H32F6N4O3/c1-18-8-6-7-9-24(18)25-15-23(16-37-26(25)40(43)11-10-39(42)17-19(40)2)38(5)27(41)28(3,4)20-12-21(29(31,32)33)14-22(13-20)30(34,35)36/h6-9,12-16,19,42H,10-11,17H2,1-5H3
• InChIKey: QRWVCIOZIDSWOX-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 172799781) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1ccccc1-c1cc(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnc1[N+]1([O-])CCN(O)CC1C.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is QRWVCIOZIDSWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N4O3/c1-18-8-6-7-9-24(18)25-15-23(16-37-26(25)40(43)11-10-39(42)17-19(40)2)38(5)27(41)28(3,4)20-12-21(29(31,32)33)14-22(13-20)30(34,35)36/h6-9,12-16,19,42H,10-11,17H2,1-5H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 610.60 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 172799781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).