3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one

C16H23F2N3O — CID 126943914

IUPAC3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(C2CCCC2)CC1
InChIInChI=1S/C16H23F2N3O/c17-16(18)14-9-15(22)21(11-19-14)10-12-5-7-20(8-6-12)13-3-1-2-4-13/h9,11-13,16H,1-8,10H2
InChIKeyXPWDVODJRQLDHJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.84
Rot. Bonds4

About 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one

3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126943914) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126943914
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(C2CCCC2)CC1
InChIInChI=1S/C16H23F2N3O/c17-16(18)14-9-15(22)21(11-19-14)10-12-5-7-20(8-6-12)13-3-1-2-4-13/h9,11-13,16H,1-8,10H2
InChIKeyXPWDVODJRQLDHJ-UHFFFAOYSA-N
XLogP2.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126943914) is 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(C2CCCC2)CC1.
What is the InChIKey of 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is XPWDVODJRQLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O/c17-16(18)14-9-15(22)21(11-19-14)10-12-5-7-20(8-6-12)13-3-1-2-4-13/h9,11-13,16H,1-8,10H2.
What are the key properties of 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 311.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).