3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one

C22H24FNO2 — CID 91324563

IUPAC3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one
SMILESCC=CCC1C(=O)NCCC1(OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO2/c1-2-3-9-20-21(25)24-15-14-22(20,18-10-12-19(23)13-11-18)26-16-17-7-5-4-6-8-17/h2-8,10-13,20H,9,14-16H2,1H3,(H,24,25)
InChIKeyBYRWWZBFTMSIOZ-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.34
Rot. Bonds6

About 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one

3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one (PubChem CID 91324563) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one.

Molecular Properties

Compound Name3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one
PubChem CID91324563
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one
SMILESCC=CCC1C(=O)NCCC1(OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO2/c1-2-3-9-20-21(25)24-15-14-22(20,18-10-12-19(23)13-11-18)26-16-17-7-5-4-6-8-17/h2-8,10-13,20H,9,14-16H2,1H3,(H,24,25)
InChIKeyBYRWWZBFTMSIOZ-UHFFFAOYSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(Benzyloxy)ethyl]-2,2-diphenylacetamide
CID 597400
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CID 44412207
(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)azepan-2-one
CID 44412225
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-3-methylazepan-2-one
CID 44412445
(4R,5S,7R)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-7-methylazepan-2-one
CID 44412493
N-[2-(benzyloxy)ethyl]-3,3-diphenylpropanamide
CID 6456612
4-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-2-one
CID 71583092
1-(4-((Benzyloxy)methyl)piperidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 49677786
N-benzyl-4-ethenyl-2-(4-fluorophenyl)-2,5-dihydrofuran-3-carboxamide
CID 57328407
4-ethenyl-2-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2,5-dihydrofuran-3-carboxamide
CID 57328485
4-ethenyl-2-(4-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-2,5-dihydrofuran-3-carboxamide
CID 57328486
4-ethenyl-2-(4-fluorophenyl)-N-[2-(3-fluorophenyl)ethyl]-2,5-dihydrofuran-3-carboxamide
CID 57328487

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one?
The IUPAC name of 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one (CID 91324563) is 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one.
What is the SMILES notation for 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one?
The canonical SMILES for 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one is CC=CCC1C(=O)NCCC1(OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one?
The InChIKey is BYRWWZBFTMSIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-2-3-9-20-21(25)24-15-14-22(20,18-10-12-19(23)13-11-18)26-16-17-7-5-4-6-8-17/h2-8,10-13,20H,9,14-16H2,1H3,(H,24,25).
What are the key properties of 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one?
3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one has a molecular weight of 353.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-4-(4-fluorophenyl)-4-phenylmethoxypiperidin-2-one is sourced from PubChem (CID 91324563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).