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

C16H20F3N3O3 — CID 126943381

IUPAC3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(C1CCCO1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)13-8-14(23)22(10-20-13)9-11-3-5-21(6-4-11)15(24)12-2-1-7-25-12/h8,10-12H,1-7,9H2
InChIKeyIHCLWGLITSWNGB-UHFFFAOYSA-N
MW359.35 g/mol
LogP1.68
Rot. Bonds3

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

3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943381) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943381
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(C1CCCO1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)13-8-14(23)22(10-20-13)9-11-3-5-21(6-4-11)15(24)12-2-1-7-25-12/h8,10-12H,1-7,9H2
InChIKeyIHCLWGLITSWNGB-UHFFFAOYSA-N
XLogP1.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943381) is 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C(C1CCCO1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is IHCLWGLITSWNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c17-16(18,19)13-8-14(23)22(10-20-13)9-11-3-5-21(6-4-11)15(24)12-2-1-7-25-12/h8,10-12H,1-7,9H2.
What are the key properties of 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 359.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).