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

C15H20F3N3O3 — CID 126943745

IUPAC3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(C2COCC2O)CC1
InChIInChI=1S/C15H20F3N3O3/c16-15(17,18)13-5-14(23)21(9-19-13)6-10-1-3-20(4-2-10)11-7-24-8-12(11)22/h5,9-12,22H,1-4,6-8H2
InChIKeyIZEWQCULSGFCJR-UHFFFAOYSA-N
MW347.34 g/mol
LogP0.73
Rot. Bonds3

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

3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943745) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943745
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(C2COCC2O)CC1
InChIInChI=1S/C15H20F3N3O3/c16-15(17,18)13-5-14(23)21(9-19-13)6-10-1-3-20(4-2-10)11-7-24-8-12(11)22/h5,9-12,22H,1-4,6-8H2
InChIKeyIZEWQCULSGFCJR-UHFFFAOYSA-N
XLogP0.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943745) is 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(C2COCC2O)CC1.
What is the InChIKey of 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is IZEWQCULSGFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c16-15(17,18)13-5-14(23)21(9-19-13)6-10-1-3-20(4-2-10)11-7-24-8-12(11)22/h5,9-12,22H,1-4,6-8H2.
What are the key properties of 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 347.34 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-hydroxyoxolan-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).