3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C20H17F3N4O4S — CID 16614742

IUPAC3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17F3N4O4S/c21-20(22,23)14-4-3-5-15(12-14)32(30,31)26-10-8-25(9-11-26)18(28)16-13-24-17-6-1-2-7-27(17)19(16)29/h1-7,12-13H,8-11H2
InChIKeyHYVKCKPSYXIHSM-UHFFFAOYSA-N
MW466.44 g/mol
LogP1.86
Rot. Bonds3

About 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 16614742) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID16614742
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17F3N4O4S/c21-20(22,23)14-4-3-5-15(12-14)32(30,31)26-10-8-25(9-11-26)18(28)16-13-24-17-6-1-2-7-27(17)19(16)29/h1-7,12-13H,8-11H2
InChIKeyHYVKCKPSYXIHSM-UHFFFAOYSA-N
XLogP1.86
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 16614742) is 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HYVKCKPSYXIHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c21-20(22,23)14-4-3-5-15(12-14)32(30,31)26-10-8-25(9-11-26)18(28)16-13-24-17-6-1-2-7-27(17)19(16)29/h1-7,12-13H,8-11H2.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 466.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16614742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).