[4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C23H26F6N3O4S+ — CID 87469076

About [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87469076) has the molecular formula C23H26F6N3O4S+ and a molecular weight of 554.53 g/mol. Its IUPAC name is [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87469076
• Molecular Formula: C23H26F6N3O4S+
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.15
• IUPAC Name: [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(C)[n+](OC(=O)C(F)(F)F)c(N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
• InChI: InChI=1S/C23H26F6N3O4S/c1-14-12-15(2)32(36-19(33)23(27,28)29)20(30-14)31-10-8-16(9-11-31)21(3,4)37(34,35)18-7-5-6-17(13-18)22(24,25)26/h5-7,12-13,16H,8-11H2,1-4H3/q+1
• InChIKey: FTOUDQGHEUFKHB-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 80.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87469076) is [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate is Cc1cc(C)[n+](OC(=O)C(F)(F)F)c(N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1.

What is the InChIKey of [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is FTOUDQGHEUFKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N3O4S/c1-14-12-15(2)32(36-19(33)23(27,28)29)20(30-14)31-10-8-16(9-11-31)21(3,4)37(34,35)18-7-5-6-17(13-18)22(24,25)26/h5-7,12-13,16H,8-11H2,1-4H3/q+1.

What are the key properties of [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 554.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87469076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).