2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione

C21H20F3N3O2 — CID 8547900

IUPAC2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-19(28)17-6-1-2-7-18(17)20(27)29/h1-7,14H,8-13H2
InChIKeyUPTOKAOWPGYZCZ-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.12
Rot. Bonds4

About 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 8547900) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID8547900
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-19(28)17-6-1-2-7-18(17)20(27)29/h1-7,14H,8-13H2
InChIKeyUPTOKAOWPGYZCZ-UHFFFAOYSA-N
XLogP3.12
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980
1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-indol-2-one
CID 10157148
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
3-(2-methylphenyl)-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42631197
4-methyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-imidazol-2-one
CID 143125296
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 8547900) is 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is UPTOKAOWPGYZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-19(28)17-6-1-2-7-18(17)20(27)29/h1-7,14H,8-13H2.
What are the key properties of 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 403.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8547900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).