[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C22H20F4N2O3 — CID 34854841

IUPAC[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1F)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F4N2O3/c23-19-7-2-1-4-16(19)8-9-21(30)31-15-20(29)28-12-10-27(11-13-28)18-6-3-5-17(14-18)22(24,25)26/h1-9,14H,10-13,15H2/b9-8+
InChIKeyGOZBWYCMORIDPF-CMDGGOBGSA-N
MW436.41 g/mol
LogP3.75
Rot. Bonds5

About [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 34854841) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID34854841
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1F)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F4N2O3/c23-19-7-2-1-4-16(19)8-9-21(30)31-15-20(29)28-12-10-27(11-13-28)18-6-3-5-17(14-18)22(24,25)26/h1-9,14H,10-13,15H2/b9-8+
InChIKeyGOZBWYCMORIDPF-CMDGGOBGSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4784363
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 27878282
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55397103
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230780
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] thiophene-2-carboxylate
CID 55397091
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613223
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46650663
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 40726915
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34373016

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 34854841) is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1F)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is GOZBWYCMORIDPF-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c23-19-7-2-1-4-16(19)8-9-21(30)31-15-20(29)28-12-10-27(11-13-28)18-6-3-5-17(14-18)22(24,25)26/h1-9,14H,10-13,15H2/b9-8+.
What are the key properties of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 436.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 34854841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).