5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one

C17H17F2N3O3 — CID 72882793

IUPAC5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(COc2ccccc2)[nH]c1=O)N1CCC(F)(F)CC1
InChIInChI=1S/C17H17F2N3O3/c18-17(19)6-8-22(9-7-17)16(24)13-10-20-14(21-15(13)23)11-25-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,20,21,23)
InChIKeyXLSFNZSDGBJLAF-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.22
Rot. Bonds4

About 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one

5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one (PubChem CID 72882793) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one
PubChem CID72882793
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(COc2ccccc2)[nH]c1=O)N1CCC(F)(F)CC1
InChIInChI=1S/C17H17F2N3O3/c18-17(19)6-8-22(9-7-17)16(24)13-10-20-14(21-15(13)23)11-25-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,20,21,23)
InChIKeyXLSFNZSDGBJLAF-UHFFFAOYSA-N
XLogP2.22
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one (CID 72882793) is 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one is O=C(c1cnc(COc2ccccc2)[nH]c1=O)N1CCC(F)(F)CC1.
What is the InChIKey of 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is XLSFNZSDGBJLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-17(19)6-8-22(9-7-17)16(24)13-10-20-14(21-15(13)23)11-25-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,20,21,23).
What are the key properties of 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one?
5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 349.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 72882793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).