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

C18H21F3N4O2 — CID 126943594

IUPAC3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1ccc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)cc1=O
InChIInChI=1S/C18H21F3N4O2/c1-23-5-2-14(8-16(23)26)10-24-6-3-13(4-7-24)11-25-12-22-15(9-17(25)27)18(19,20)21/h2,5,8-9,12-13H,3-4,6-7,10-11H2,1H3
InChIKeyMMVUVASDTITLNR-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.87
Rot. Bonds4

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

3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943594) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943594
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1ccc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)cc1=O
InChIInChI=1S/C18H21F3N4O2/c1-23-5-2-14(8-16(23)26)10-24-6-3-13(4-7-24)11-25-12-22-15(9-17(25)27)18(19,20)21/h2,5,8-9,12-13H,3-4,6-7,10-11H2,1H3
InChIKeyMMVUVASDTITLNR-UHFFFAOYSA-N
XLogP1.87
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one with MolForge

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Related Compounds

3-{[1-(1-Methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943352
1-Methyl-3-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)-1,2-dihydropyrazin-2-one
CID 126943507
3-[(1-{4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943538
3-({1-[(1-Methyl-2-oxo-1,2-dihydropyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943561
3-({1-[(1-Methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943564
3-({1-[(4-Methyl-3-oxo-3,4-dihydropyrazin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943566
3-({1-[(4-Methyl-5-oxo-4,5-dihydropyrazin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943568
3-({1-[(1-Methyl-6-oxo-1,6-dihydropyridin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943569
3-({1-[(1-Methyl-6-oxo-1,6-dihydropyrazin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943570
3-Methyl-2-[(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 126943571
1-Methyl-4-[(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]-1,2-dihydropyrimidin-2-one
CID 126943572
3-({1-[(1-Methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943573

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943594) is 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is Cn1ccc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)cc1=O.
What is the InChIKey of 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is MMVUVASDTITLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-23-5-2-14(8-16(23)26)10-24-6-3-13(4-7-24)11-25-12-22-15(9-17(25)27)18(19,20)21/h2,5,8-9,12-13H,3-4,6-7,10-11H2,1H3.
What are the key properties of 3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 382.39 g/mol, XLogP of 1.87, 4 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-oxo-4-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).