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

C15H20F3N3O2 — CID 126943734

IUPAC3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(C2CCC2O)CC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)13-7-14(23)21(9-19-13)8-10-3-5-20(6-4-10)11-1-2-12(11)22/h7,9-12,22H,1-6,8H2
InChIKeyAUAGUIKWUSVGCA-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.50
Rot. Bonds3

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

3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943734) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943734
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(C2CCC2O)CC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)13-7-14(23)21(9-19-13)8-10-3-5-20(6-4-10)11-1-2-12(11)22/h7,9-12,22H,1-6,8H2
InChIKeyAUAGUIKWUSVGCA-UHFFFAOYSA-N
XLogP1.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-Dimethyl-3-{[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126941475
6-(Propan-2-yl)-3-{[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126942422
3-({1-[(4-Hydroxyoxan-4-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943740
3-({1-[(1-Hydroxycyclobutyl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943744
3-{[1-(4-Hydroxyoxolan-3-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943745
3-{[1-(2-Hydroxycyclohexyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943746
3-{[1-(2-Hydroxycyclopentyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943747
6-(Difluoromethyl)-3-{[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944146
6-(Difluoromethyl)-3-({1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944155
6-(Difluoromethyl)-3-{[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944157
6-(Difluoromethyl)-3-{[1-(2-hydroxycyclopentyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944158
6-(Difluoromethyl)-3-{[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944171

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943734) is 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(C2CCC2O)CC1.
What is the InChIKey of 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is AUAGUIKWUSVGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c16-15(17,18)13-7-14(23)21(9-19-13)8-10-3-5-20(6-4-10)11-1-2-12(11)22/h7,9-12,22H,1-6,8H2.
What are the key properties of 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 331.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).