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

C17H16ClF3N4O4S — CID 39907093

IUPAC1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16ClF3N4O4S/c18-14-3-2-12(10-13(14)17(19,20)21)30(28,29)25-8-6-23(7-9-25)15(26)11-24-5-1-4-22-16(24)27/h1-5,10H,6-9,11H2
InChIKeyZZOIWXAKJPDRHU-UHFFFAOYSA-N
MW464.85 g/mol
LogP1.45
Rot. Bonds4

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

1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 39907093) has the molecular formula C17H16ClF3N4O4S and a molecular weight of 464.85 g/mol. Its IUPAC name is 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID39907093
Molecular FormulaC17H16ClF3N4O4S
Molecular Weight464.85 g/mol
Exact Mass464.05
IUPAC Name1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16ClF3N4O4S/c18-14-3-2-12(10-13(14)17(19,20)21)30(28,29)25-8-6-23(7-9-25)15(26)11-24-5-1-4-22-16(24)27/h1-5,10H,6-9,11H2
InChIKeyZZOIWXAKJPDRHU-UHFFFAOYSA-N
XLogP1.45
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one (CID 39907093) is 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one is O=C(Cn1cccnc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is ZZOIWXAKJPDRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O4S/c18-14-3-2-12(10-13(14)17(19,20)21)30(28,29)25-8-6-23(7-9-25)15(26)11-24-5-1-4-22-16(24)27/h1-5,10H,6-9,11H2.
What are the key properties of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 464.85 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 39907093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).