3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

C18H25F2N3O2 — CID 126943798

IUPAC3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=C(CC1CCCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C18H25F2N3O2/c19-18(20)15-10-17(25)23(12-21-15)11-14-5-7-22(8-6-14)16(24)9-13-3-1-2-4-13/h10,12-14,18H,1-9,11H2
InChIKeyCHEOUIWBMLEHAP-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.00
Rot. Bonds5

About 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126943798) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126943798
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=C(CC1CCCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C18H25F2N3O2/c19-18(20)15-10-17(25)23(12-21-15)11-14-5-7-22(8-6-14)16(24)9-13-3-1-2-4-13/h10,12-14,18H,1-9,11H2
InChIKeyCHEOUIWBMLEHAP-UHFFFAOYSA-N
XLogP3.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126943798) is 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is O=C(CC1CCCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is CHEOUIWBMLEHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c19-18(20)15-10-17(25)23(12-21-15)11-14-5-7-22(8-6-14)16(24)9-13-3-1-2-4-13/h10,12-14,18H,1-9,11H2.
What are the key properties of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 353.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).