2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione

C21H18F3N3O3 — CID 168519165

IUPAC2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H18F3N3O3/c1-13(28)25-8-10-26(11-9-25)17-7-6-14(21(22,23)24)12-18(17)27-19(29)15-4-2-3-5-16(15)20(27)30/h2-7,12H,8-11H2,1H3
InChIKeyAKNMGYSIHBVCFS-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.17
Rot. Bonds2

About 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione

2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 168519165) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID168519165
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H18F3N3O3/c1-13(28)25-8-10-26(11-9-25)17-7-6-14(21(22,23)24)12-18(17)27-19(29)15-4-2-3-5-16(15)20(27)30/h2-7,12H,8-11H2,1H3
InChIKeyAKNMGYSIHBVCFS-UHFFFAOYSA-N
XLogP3.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244
1-[4-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 168594703
2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168517691
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
2-(5-chloro-2-pyrrolidin-1-ylphenyl)isoindole-1,3-dione
CID 168517760
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168517850
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516167
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 168519165) is 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is AKNMGYSIHBVCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-13(28)25-8-10-26(11-9-25)17-7-6-14(21(22,23)24)12-18(17)27-19(29)15-4-2-3-5-16(15)20(27)30/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 417.39 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).