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

C18H19F3N4O3 — CID 126943352

IUPAC3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1cccc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)c1=O
InChIInChI=1S/C18H19F3N4O3/c1-23-6-2-3-13(16(23)27)17(28)24-7-4-12(5-8-24)10-25-11-22-14(9-15(25)26)18(19,20)21/h2-3,6,9,11-12H,4-5,7-8,10H2,1H3
InChIKeyOLCWOBFOKZZCTM-UHFFFAOYSA-N
MW396.37 g/mol
LogP1.51
Rot. Bonds3

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

3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943352) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943352
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1cccc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)c1=O
InChIInChI=1S/C18H19F3N4O3/c1-23-6-2-3-13(16(23)27)17(28)24-7-4-12(5-8-24)10-25-11-22-14(9-15(25)26)18(19,20)21/h2-3,6,9,11-12H,4-5,7-8,10H2,1H3
InChIKeyOLCWOBFOKZZCTM-UHFFFAOYSA-N
XLogP1.51
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943352) is 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is Cn1cccc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)c1=O.
What is the InChIKey of 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is OLCWOBFOKZZCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-23-6-2-3-13(16(23)27)17(28)24-7-4-12(5-8-24)10-25-11-22-14(9-15(25)26)18(19,20)21/h2-3,6,9,11-12H,4-5,7-8,10H2,1H3.
What are the key properties of 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 396.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).