(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone

C28H37F3N4O2 — CID 87452440

About (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone

(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone (PubChem CID 87452440) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone.

Molecular Properties

• Compound Name: (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone
• PubChem CID: 87452440
• Molecular Formula: C28H37F3N4O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone
• SMILES: Cc1ccnc(C)c1C(=O)[N+]1([O-])CCC(C)(N2CCN(C(C)c3ccc(C(F)(F)F)cc3)C(C)C2)CC1
• InChI: InChI=1S/C28H37F3N4O2/c1-19-10-13-32-21(3)25(19)26(36)35(37)16-11-27(5,12-17-35)33-14-15-34(20(2)18-33)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3
• InChIKey: PCIAHXSFYGCBGJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
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 (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone?

The IUPAC name of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone (CID 87452440) is (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone.

What is the SMILES notation for (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone?

The canonical SMILES for (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone is Cc1ccnc(C)c1C(=O)[N+]1([O-])CCC(C)(N2CCN(C(C)c3ccc(C(F)(F)F)cc3)C(C)C2)CC1.

What is the InChIKey of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone?

The InChIKey is PCIAHXSFYGCBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O2/c1-19-10-13-32-21(3)25(19)26(36)35(37)16-11-27(5,12-17-35)33-14-15-34(20(2)18-33)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3.

What are the key properties of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone?

(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone has a molecular weight of 518.62 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone is sourced from PubChem (CID 87452440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).