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

C27H24ClF3N4O4S — CID 169094592

IUPAC1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c([O-])[n+](Cc2ccccc2)c2ccccn12
InChIInChI=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
InChIKeyIYCDZXXNOAQQNL-UHFFFAOYSA-N
MW593.03 g/mol
LogP2.89
Rot. Bonds6

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

1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094592) has the molecular formula C27H24ClF3N4O4S and a molecular weight of 593.03 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID169094592
Molecular FormulaC27H24ClF3N4O4S
Molecular Weight593.03 g/mol
Exact Mass592.12
IUPAC Name1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c([O-])[n+](Cc2ccccc2)c2ccccn12
InChIInChI=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
InChIKeyIYCDZXXNOAQQNL-UHFFFAOYSA-N
XLogP2.89
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.03
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-chloro-N-[(4-fluorophenyl)methyl]-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide
CID 24388706
N-[(2-chlorophenyl)methyl]-2-fluoro-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide
CID 24389735
2-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55475773
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
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094592) is 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-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+](Cc2ccccc2)c2ccccn12.
What is the InChIKey of 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is IYCDZXXNOAQQNL-UHFFFAOYSA-N. 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.
What are the key properties of 1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 593.03 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 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]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 169094592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).