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

C24H25ClF3N4O4S+ — CID 169094560

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

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094560) has the molecular formula C24H25ClF3N4O4S+ and a molecular weight of 558.00 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 169094560
• Molecular Formula: C24H25ClF3N4O4S+
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.12
• IUPAC Name: 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-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+](CC2CC2)c2ccccn12
• InChI: InChI=1S/C24H24ClF3N4O4S/c25-20-7-6-17(13-19(20)24(26,27)28)37(35,36)30-11-9-29(10-12-30)15-18-22(33)31-8-2-1-3-21(31)32(23(18)34)14-16-4-5-16/h1-3,6-8,13,16H,4-5,9-12,14-15H2/p+1
• InChIKey: PAWFHKOVPVVWEA-UHFFFAOYSA-O
• XLogP: 2.88
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	2.88
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 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094560) is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

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

The canonical SMILES for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-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+](CC2CC2)c2ccccn12.

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

The InChIKey is PAWFHKOVPVVWEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClF3N4O4S/c25-20-7-6-17(13-19(20)24(26,27)28)37(35,36)30-11-9-29(10-12-30)15-18-22(33)31-8-2-1-3-21(31)32(23(18)34)14-16-4-5-16/h1-3,6-8,13,16H,4-5,9-12,14-15H2/p+1.

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

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 558.00 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).