4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C23H24F3N3O3 — CID 4608305

IUPAC4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)16-2-1-3-17(12-16)27-8-10-28(11-9-27)18(30)13-29-21(31)19-14-4-5-15(7-6-14)20(19)22(29)32/h1-5,12,14-15,19-20H,6-11,13H2
InChIKeyPIGHQLXEYAMXLD-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.55
Rot. Bonds3

About 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 4608305) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID4608305
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)16-2-1-3-17(12-16)27-8-10-28(11-9-27)18(30)13-29-21(31)19-14-4-5-15(7-6-14)20(19)22(29)32/h1-5,12,14-15,19-20H,6-11,13H2
InChIKeyPIGHQLXEYAMXLD-UHFFFAOYSA-N
XLogP2.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442446
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55330868
(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98521237
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
5-nitro-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 40660856
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 14086524
3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 32746601
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 4608305) is 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C(CN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is PIGHQLXEYAMXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)16-2-1-3-17(12-16)27-8-10-28(11-9-27)18(30)13-29-21(31)19-14-4-5-15(7-6-14)20(19)22(29)32/h1-5,12,14-15,19-20H,6-11,13H2.
What are the key properties of 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 447.46 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 4608305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).