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

C17H24F3N3O2 — CID 126943688

IUPAC3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCOC2)CC1
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)15-8-16(24)23(12-21-15)10-13-3-5-22(6-4-13)9-14-2-1-7-25-11-14/h8,12-14H,1-7,9-11H2
InChIKeyAEAWYSAFDDITBH-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.40
Rot. Bonds4

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

3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943688) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943688
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCOC2)CC1
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)15-8-16(24)23(12-21-15)10-13-3-5-22(6-4-13)9-14-2-1-7-25-11-14/h8,12-14H,1-7,9-11H2
InChIKeyAEAWYSAFDDITBH-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943688) is 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCCOC2)CC1.
What is the InChIKey of 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is AEAWYSAFDDITBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c18-17(19,20)15-8-16(24)23(12-21-15)10-13-3-5-22(6-4-13)9-14-2-1-7-25-11-14/h8,12-14H,1-7,9-11H2.
What are the key properties of 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 359.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).