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

C23H26F3N3O3 — CID 126943372

IUPAC3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)19-14-20(30)29(16-27-19)15-17-6-10-28(11-7-17)21(31)22(8-12-32-13-9-22)18-4-2-1-3-5-18/h1-5,14,16-17H,6-13,15H2
InChIKeyNQYYANDDDAYXMF-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.25
Rot. Bonds4

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

3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943372) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943372
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)19-14-20(30)29(16-27-19)15-17-6-10-28(11-7-17)21(31)22(8-12-32-13-9-22)18-4-2-1-3-5-18/h1-5,14,16-17H,6-13,15H2
InChIKeyNQYYANDDDAYXMF-UHFFFAOYSA-N
XLogP3.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943354
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943749
4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122161723
3-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943369
3-[[1-[(3-hydroxyoxan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943739
3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-2-propan-2-ylpyridazin-3-one
CID 126943425
(4-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943482
3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943508
piperidin-1-yl-[1-[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]piperidin-4-yl]methanone
CID 55997592

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943372) is 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C(N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is NQYYANDDDAYXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-23(25,26)19-14-20(30)29(16-27-19)15-17-6-10-28(11-7-17)21(31)22(8-12-32-13-9-22)18-4-2-1-3-5-18/h1-5,14,16-17H,6-13,15H2.
What are the key properties of 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 449.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).