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

C22H21F3N2O3 — CID 4784363

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)18-6-4-5-17(15-18)9-10-21(29)30-16-20(28)27-13-11-26(12-14-27)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2
InChIKeyUESMUFCTZNXAKV-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.61
Rot. Bonds5

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

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 4784363) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID4784363
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)18-6-4-5-17(15-18)9-10-21(29)30-16-20(28)27-13-11-26(12-14-27)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2
InChIKeyUESMUFCTZNXAKV-UHFFFAOYSA-N
XLogP3.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.61
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-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55397103
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 27878282
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 34854841
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46650663
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230780
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 30885120
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 40726915
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142790

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 4784363) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(C=Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UESMUFCTZNXAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)18-6-4-5-17(15-18)9-10-21(29)30-16-20(28)27-13-11-26(12-14-27)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 418.42 g/mol, XLogP of 3.61, 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-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 4784363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).