2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C19H16ClF3N4O3S — CID 55475773

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2ccccn12
InChIInChI=1S/C19H16ClF3N4O3S/c20-15-5-4-13(11-14(15)19(21,22)23)31(29,30)26-9-7-25(8-10-26)17-12-18(28)27-6-2-1-3-16(27)24-17/h1-6,11-12H,7-10H2
InChIKeyNJLGGYMGAHADJN-UHFFFAOYSA-N
MW472.88 g/mol
LogP2.88
Rot. Bonds3

About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 55475773) has the molecular formula C19H16ClF3N4O3S and a molecular weight of 472.88 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID55475773
Molecular FormulaC19H16ClF3N4O3S
Molecular Weight472.88 g/mol
Exact Mass472.06
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2ccccn12
InChIInChI=1S/C19H16ClF3N4O3S/c20-15-5-4-13(11-14(15)19(21,22)23)31(29,30)26-9-7-25(8-10-26)17-12-18(28)27-6-2-1-3-16(27)24-17/h1-6,11-12H,7-10H2
InChIKeyNJLGGYMGAHADJN-UHFFFAOYSA-N
XLogP2.88
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 55475773) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2ccccn12.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NJLGGYMGAHADJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3S/c20-15-5-4-13(11-14(15)19(21,22)23)31(29,30)26-9-7-25(8-10-26)17-12-18(28)27-6-2-1-3-16(27)24-17/h1-6,11-12H,7-10H2.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 472.88 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55475773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).