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

C15H22F3N3O — CID 126943479

IUPAC3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C15H22F3N3O/c1-11(2)8-20-5-3-12(4-6-20)9-21-10-19-13(7-14(21)22)15(16,17)18/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyLEBUQLCYGAZPLH-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.63
Rot. Bonds4

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

3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943479) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943479
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C15H22F3N3O/c1-11(2)8-20-5-3-12(4-6-20)9-21-10-19-13(7-14(21)22)15(16,17)18/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyLEBUQLCYGAZPLH-UHFFFAOYSA-N
XLogP2.63
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 21510761
3-Octyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510790
3-Hexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510792
2-(Difluoromethyl)-8,8-dimethyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
CID 125449246
(7S)-2-(difluoromethyl)-7-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450671
(7R)-2-(difluoromethyl)-7-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450672
3-Methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one
CID 126819719
3-(Cyclobutylmethyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126857679
3-(Cyclopentylmethyl)-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126857690
3-[(1-Cyclopropanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943354
3-[(1-Cyclopentanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943355
3-[(1-Cyclobutanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943370

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943479) is 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CC(C)CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LEBUQLCYGAZPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-11(2)8-20-5-3-12(4-6-20)9-21-10-19-13(7-14(21)22)15(16,17)18/h7,10-12H,3-6,8-9H2,1-2H3.
What are the key properties of 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 317.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).