1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C27H25ClF3N4O4S+ — CID 169094593

About 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094593) has the molecular formula C27H25ClF3N4O4S+ and a molecular weight of 594.04 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 169094593
• Molecular Formula: C27H25ClF3N4O4S+
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.12
• IUPAC Name: 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(O)[n+](Cc2ccccc2)c2ccccn12
• InChI: InChI=1S/C27H24ClF3N4O4S/c28-23-10-9-20(16-22(23)27(29,30)31)40(38,39)33-14-12-32(13-15-33)18-21-25(36)34-11-5-4-8-24(34)35(26(21)37)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2/p+1
• InChIKey: IYCDZXXNOAQQNL-UHFFFAOYSA-O
• XLogP: 3.52
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
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 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094593) is 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(O)[n+](Cc2ccccc2)c2ccccn12.

What is the InChIKey of 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is IYCDZXXNOAQQNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24ClF3N4O4S/c28-23-10-9-20(16-22(23)27(29,30)31)40(38,39)33-14-12-32(13-15-33)18-21-25(36)34-11-5-4-8-24(34)35(26(21)37)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2/p+1.

What are the key properties of 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 594.04 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).