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

C17H24F3N3O2 — CID 126943689

IUPAC3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCCO2)CC1
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)15-9-16(24)23(12-21-15)10-13-4-6-22(7-5-13)11-14-3-1-2-8-25-14/h9,12-14H,1-8,10-11H2
InChIKeyZEZWWOARRHJSIO-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.54
Rot. Bonds4

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

3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943689) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943689
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCCO2)CC1
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)15-9-16(24)23(12-21-15)10-13-4-6-22(7-5-13)11-14-3-1-2-8-25-14/h9,12-14H,1-8,10-11H2
InChIKeyZEZWWOARRHJSIO-UHFFFAOYSA-N
XLogP2.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943689) is 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCCO2)CC1.
What is the InChIKey of 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is ZEZWWOARRHJSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c18-17(19,20)15-9-16(24)23(12-21-15)10-13-4-6-22(7-5-13)11-14-3-1-2-8-25-14/h9,12-14H,1-8,10-11H2.
What are the key properties of 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 359.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).