N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide

C25H31F3N4O3 — CID 118521864

About N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide

N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide (PubChem CID 118521864) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide
• PubChem CID: 118521864
• Molecular Formula: C25H31F3N4O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)[n+]3[O-])c2)CC1
• InChI: InChI=1S/C25H31F3N4O3/c1-4-24(2,3)30-22(33)18-11-13-31(14-12-18)16-17-7-5-8-19(15-17)29-23(34)20-9-6-10-21(32(20)35)25(26,27)28/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: DJQJHFKVRJGZGC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
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 N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide?

The IUPAC name of N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide (CID 118521864) is N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide.

What is the SMILES notation for N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide?

The canonical SMILES for N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide is CCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)[n+]3[O-])c2)CC1.

What is the InChIKey of N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide?

The InChIKey is DJQJHFKVRJGZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-4-24(2,3)30-22(33)18-11-13-31(14-12-18)16-17-7-5-8-19(15-17)29-23(34)20-9-6-10-21(32(20)35)25(26,27)28/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,29,34)(H,30,33).

What are the key properties of N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide?

N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 118521864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).