4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one

C13H14F3N3O — CID 68640623

IUPAC4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESO=C(C=CC(F)(F)F)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)5-4-12(20)19-9-7-18(8-10-19)11-3-1-2-6-17-11/h1-6H,7-10H2
InChIKeyQPFVABAAGYLCBR-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.85
Rot. Bonds2

About 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one

4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 68640623) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID68640623
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESO=C(C=CC(F)(F)F)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)5-4-12(20)19-9-7-18(8-10-19)11-3-1-2-6-17-11/h1-6H,7-10H2
InChIKeyQPFVABAAGYLCBR-UHFFFAOYSA-N
XLogP1.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 885984
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
(E)-3-(2,4-dichlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974847
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
3-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]-1H-quinolin-2-one
CID 110414581
(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 59768389
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
(E)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)pent-2-en-1-one
CID 110297208

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one (CID 68640623) is 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one is O=C(C=CC(F)(F)F)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is QPFVABAAGYLCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)5-4-12(20)19-9-7-18(8-10-19)11-3-1-2-6-17-11/h1-6H,7-10H2.
What are the key properties of 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one?
4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 285.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 68640623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).