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

C16H22F3N3O2 — CID 126943690

IUPAC3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCO2)CC1
InChIInChI=1S/C16H22F3N3O2/c17-16(18,19)14-8-15(23)22(11-20-14)9-12-3-5-21(6-4-12)10-13-2-1-7-24-13/h8,11-13H,1-7,9-10H2
InChIKeyQPTQRQMRBTUJBG-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.15
Rot. Bonds4

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

3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943690) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943690
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCO2)CC1
InChIInChI=1S/C16H22F3N3O2/c17-16(18,19)14-8-15(23)22(11-20-14)9-12-3-5-21(6-4-12)10-13-2-1-7-24-13/h8,11-13H,1-7,9-10H2
InChIKeyQPTQRQMRBTUJBG-UHFFFAOYSA-N
XLogP2.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943690) is 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCO2)CC1.
What is the InChIKey of 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is QPTQRQMRBTUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c17-16(18,19)14-8-15(23)22(11-20-14)9-12-3-5-21(6-4-12)10-13-2-1-7-24-13/h8,11-13H,1-7,9-10H2.
What are the key properties of 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 345.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).