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

C16H22F3N3O3 — CID 126943686

IUPAC3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2COCCO2)CC1
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)14-7-15(23)22(11-20-14)8-12-1-3-21(4-2-12)9-13-10-24-5-6-25-13/h7,11-13H,1-6,8-10H2
InChIKeyCZBPUGJAVMULJY-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.39
Rot. Bonds4

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

3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943686) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943686
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2COCCO2)CC1
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)14-7-15(23)22(11-20-14)8-12-1-3-21(4-2-12)9-13-10-24-5-6-25-13/h7,11-13H,1-6,8-10H2
InChIKeyCZBPUGJAVMULJY-UHFFFAOYSA-N
XLogP1.39
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943686) is 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CC2COCCO2)CC1.
What is the InChIKey of 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is CZBPUGJAVMULJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c17-16(18,19)14-7-15(23)22(11-20-14)8-12-1-3-21(4-2-12)9-13-10-24-5-6-25-13/h7,11-13H,1-6,8-10H2.
What are the key properties of 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 361.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).