3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C17H19F2N3O — CID 126945061

IUPAC3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C17H19F2N3O/c18-15-7-14(8-16(19)9-15)10-21-5-2-13(3-6-21)11-22-12-20-4-1-17(22)23/h1,4,7-9,12-13H,2-3,5-6,10-11H2
InChIKeyDSCSLZCXIKFUML-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.43
Rot. Bonds4

About 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126945061) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126945061
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C17H19F2N3O/c18-15-7-14(8-16(19)9-15)10-21-5-2-13(3-6-21)11-22-12-20-4-1-17(22)23/h1,4,7-9,12-13H,2-3,5-6,10-11H2
InChIKeyDSCSLZCXIKFUML-UHFFFAOYSA-N
XLogP2.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126945061) is 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is O=c1ccncn1CC1CCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is DSCSLZCXIKFUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c18-15-7-14(8-16(19)9-15)10-21-5-2-13(3-6-21)11-22-12-20-4-1-17(22)23/h1,4,7-9,12-13H,2-3,5-6,10-11H2.
What are the key properties of 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 319.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126945061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).