3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

C18H23F2N3O2 — CID 126943816

IUPAC3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=C(C1CC=CCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C18H23F2N3O2/c19-17(20)15-10-16(24)23(12-21-15)11-13-6-8-22(9-7-13)18(25)14-4-2-1-3-5-14/h1-2,10,12-14,17H,3-9,11H2
InChIKeyYIIUWXCRVKKHNP-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.78
Rot. Bonds4

About 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126943816) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126943816
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=C(C1CC=CCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C18H23F2N3O2/c19-17(20)15-10-16(24)23(12-21-15)11-13-6-8-22(9-7-13)18(25)14-4-2-1-3-5-14/h1-2,10,12-14,17H,3-9,11H2
InChIKeyYIIUWXCRVKKHNP-UHFFFAOYSA-N
XLogP2.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126943816) is 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is O=C(C1CC=CCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is YIIUWXCRVKKHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c19-17(20)15-10-16(24)23(12-21-15)11-13-6-8-22(9-7-13)18(25)14-4-2-1-3-5-14/h1-2,10,12-14,17H,3-9,11H2.
What are the key properties of 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 351.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).