1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C22H23F3N2O2 — CID 100758159

IUPAC1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)19-9-4-10-20(16-19)29-17-21(28)27-14-12-26(13-15-27)11-5-8-18-6-2-1-3-7-18/h1-10,16H,11-15,17H2/b8-5+
InChIKeyMVDNTKPFMVMHIQ-VMPITWQZSA-N
MW404.43 g/mol
LogP3.94
Rot. Bonds6

About 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 100758159) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID100758159
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)19-9-4-10-20(16-19)29-17-21(28)27-14-12-26(13-15-27)11-5-8-18-6-2-1-3-7-18/h1-10,16H,11-15,17H2/b8-5+
InChIKeyMVDNTKPFMVMHIQ-VMPITWQZSA-N
XLogP3.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone with MolForge

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Related Compounds

2-(3-ethoxyphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 112977748
4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile
CID 2435532
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
2-(2-fluorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 112977261
[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55512361
(3-ethoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2970382
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 99878400
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
2-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethoxy]benzonitrile
CID 4885426
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 74241708

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 100758159) is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is MVDNTKPFMVMHIQ-VMPITWQZSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)19-9-4-10-20(16-19)29-17-21(28)27-14-12-26(13-15-27)11-5-8-18-6-2-1-3-7-18/h1-10,16H,11-15,17H2/b8-5+.
What are the key properties of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 404.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 100758159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).