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

C17H24F3N3O2 — CID 126943687

IUPAC3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)15-9-16(24)23(12-21-15)11-13-1-5-22(6-2-13)10-14-3-7-25-8-4-14/h9,12-14H,1-8,10-11H2
InChIKeyPKDZJQCXMOVVEB-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.40
Rot. Bonds4

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

3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943687) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943687
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)15-9-16(24)23(12-21-15)11-13-1-5-22(6-2-13)10-14-3-7-25-8-4-14/h9,12-14H,1-8,10-11H2
InChIKeyPKDZJQCXMOVVEB-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

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Related Compounds

3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943749
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943482
3-[[1-[(3-hydroxyoxan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943739
3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943784
3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943661
3-[[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943646
3-[[1-[(2-cyclopropylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943582
3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943354
3-[[1-[2-(triazol-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943607
3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943372
3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943720

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943687) is 3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CC2CCOCC2)CC1.
What is the InChIKey of 3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is PKDZJQCXMOVVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c18-17(19,20)15-9-16(24)23(12-21-15)11-13-1-5-22(6-2-13)10-14-3-7-25-8-4-14/h9,12-14H,1-8,10-11H2.
What are the key properties of 3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(oxan-4-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-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).