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

C17H23F3N4O2 — CID 126943676

IUPAC3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1CCCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C17H23F3N4O2/c1-22-6-2-3-13(16(22)26)23-7-4-12(5-8-23)10-24-11-21-14(9-15(24)25)17(18,19)20/h9,11-13H,2-8,10H2,1H3
InChIKeyRQBSXTQCIXXMJG-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.59
Rot. Bonds3

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

3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943676) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943676
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1CCCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C17H23F3N4O2/c1-22-6-2-3-13(16(22)26)23-7-4-12(5-8-23)10-24-11-21-14(9-15(24)25)17(18,19)20/h9,11-13H,2-8,10H2,1H3
InChIKeyRQBSXTQCIXXMJG-UHFFFAOYSA-N
XLogP1.59
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943676) is 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CN1CCCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O.
What is the InChIKey of 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is RQBSXTQCIXXMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-22-6-2-3-13(16(22)26)23-7-4-12(5-8-23)10-24-11-21-14(9-15(24)25)17(18,19)20/h9,11-13H,2-8,10H2,1H3.
What are the key properties of 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 372.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-methyl-2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).