3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C15H19F3N4O2 — CID 126943678

IUPAC3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1NCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)12-7-13(23)22(9-20-12)8-10-2-5-21(6-3-10)11-1-4-19-14(11)24/h7,9-11H,1-6,8H2,(H,19,24)
InChIKeyXNWLJXXIRLXPJD-UHFFFAOYSA-N
MW344.34 g/mol
LogP0.86
Rot. Bonds3

About 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943678) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943678
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Name3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1NCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)12-7-13(23)22(9-20-12)8-10-2-5-21(6-3-10)11-1-4-19-14(11)24/h7,9-11H,1-6,8H2,(H,19,24)
InChIKeyXNWLJXXIRLXPJD-UHFFFAOYSA-N
XLogP0.86
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943678) is 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C1NCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is XNWLJXXIRLXPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c16-15(17,18)12-7-13(23)22(9-20-12)8-10-2-5-21(6-3-10)11-1-4-19-14(11)24/h7,9-11H,1-6,8H2,(H,19,24).
What are the key properties of 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 344.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).