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

C24H24ClF3N4O4S — CID 169094559

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

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094559) has the molecular formula C24H24ClF3N4O4S and a molecular weight of 556.99 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

• Compound Name: 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
• PubChem CID: 169094559
• Molecular Formula: C24H24ClF3N4O4S
• Molecular Weight: 556.99 g/mol
• Exact Mass: 556.12
• IUPAC Name: 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
• 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
• InChIKey: PAWFHKOVPVVWEA-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.99
LogP ≤ 5	2.25
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 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?

The IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094559) is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

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

The canonical SMILES for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate 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)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?

The InChIKey is PAWFHKOVPVVWEA-UHFFFAOYSA-N. 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.

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

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 556.99 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 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)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 169094559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).