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

C17H20F3N3O2 — CID 126943422

IUPAC3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(C1CC=CC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)14-9-15(24)23(11-21-14)10-12-5-7-22(8-6-12)16(25)13-3-1-2-4-13/h1-2,9,11-13H,3-8,10H2
InChIKeyNFXHAXFYRAWWHP-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.47
Rot. Bonds3

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

3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943422) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943422
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(C1CC=CC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)14-9-15(24)23(11-21-14)10-12-5-7-22(8-6-12)16(25)13-3-1-2-4-13/h1-2,9,11-13H,3-8,10H2
InChIKeyNFXHAXFYRAWWHP-UHFFFAOYSA-N
XLogP2.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Cyclopropyl-3-({1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126941842
3-({1-[2-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126942318
3-[(1-Cyclopropanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943354
3-[(1-Cyclopentanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943355
3-[(1-Cyclobutanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943370
3-{[1-(Cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943375
3-[(1-Cyclopentylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943477
3-({1-[(1-Methyl-6-oxo-1,6-dihydropyridin-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943593
3-[(1-Cyclopropanecarbonylpiperidin-4-yl)methyl]-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943796
3-[(1-Cyclopentanecarbonylpiperidin-4-yl)methyl]-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943797
3-[(1-Cyclobutanecarbonylpiperidin-4-yl)methyl]-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943811
3-{[1-(Cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943816

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943422) is 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C(C1CC=CC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is NFXHAXFYRAWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c18-17(19,20)14-9-15(24)23(11-21-14)10-12-5-7-22(8-6-12)16(25)13-3-1-2-4-13/h1-2,9,11-13H,3-8,10H2.
What are the key properties of 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 355.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).