(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H20F3NO2 — CID 41308493

IUPAC(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(c1ccccc1)C1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)19-8-4-5-16(15-19)9-10-20(27)26-13-11-18(12-14-26)21(28)17-6-2-1-3-7-17/h1-10,15,18H,11-14H2/b10-9+
InChIKeyOFXLZGGRUJGTKA-MDZDMXLPSA-N
MW387.40 g/mol
LogP4.84
Rot. Bonds4

About (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 41308493) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID41308493
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(c1ccccc1)C1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)19-8-4-5-16(15-19)9-10-20(27)26-13-11-18(12-14-26)21(28)17-6-2-1-3-7-17/h1-10,15,18H,11-14H2/b10-9+
InChIKeyOFXLZGGRUJGTKA-MDZDMXLPSA-N
XLogP4.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Melperone
CID 15387
Lenperone
CID 32593
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
(1-Phenethyl-piperidin-4-yl)-phenyl-methanone
CID 10379653
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 23146876
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437062
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-(4-fluoro-phenyl)-methanone
CID 1437837
[1-(4-Methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 41308493) is (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(c1ccccc1)C1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is OFXLZGGRUJGTKA-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20F3NO2/c23-22(24,25)19-8-4-5-16(15-19)9-10-20(27)26-13-11-18(12-14-26)21(28)17-6-2-1-3-7-17/h1-10,15,18H,11-14H2/b10-9+.
What are the key properties of (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 387.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 41308493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).