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

C18H25F3N4O2 — CID 126943396

IUPAC3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1CCCC(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1
InChIInChI=1S/C18H25F3N4O2/c1-23-6-2-3-14(11-23)17(27)24-7-4-13(5-8-24)10-25-12-22-15(9-16(25)26)18(19,20)21/h9,12-14H,2-8,10-11H2,1H3
InChIKeyUQXNDGXQSISVOH-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.84
Rot. Bonds3

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

3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943396) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943396
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1CCCC(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1
InChIInChI=1S/C18H25F3N4O2/c1-23-6-2-3-14(11-23)17(27)24-7-4-13(5-8-24)10-25-12-22-15(9-16(25)26)18(19,20)21/h9,12-14H,2-8,10-11H2,1H3
InChIKeyUQXNDGXQSISVOH-UHFFFAOYSA-N
XLogP1.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943396) is 3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(1-methylpiperidine-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.
What is the InChIKey of 3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is UQXNDGXQSISVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-23-6-2-3-14(11-23)17(27)24-7-4-13(5-8-24)10-25-12-22-15(9-16(25)26)18(19,20)21/h9,12-14H,2-8,10-11H2,1H3.
What are the key properties of 3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 386.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).