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

C21H20F3N3O2 — CID 69480980

IUPAC2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-19(28)17-3-1-2-4-18(17)20(27)29/h1-8H,9-14H2
InChIKeyXSKJGYBQKLIEMB-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.12
Rot. Bonds4

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

2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 69480980) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID69480980
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-19(28)17-3-1-2-4-18(17)20(27)29/h1-8H,9-14H2
InChIKeyXSKJGYBQKLIEMB-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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155552799
1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 63392477
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
CID 87614502
[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
CID 162536662
N-carbamoyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 75431410
2-[2-(4-methylpiperidin-1-yl)ethyl]isoindole-1,3-dione
CID 8557612
1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-indol-2-one
CID 10157148
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 69480980) is 2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is XSKJGYBQKLIEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-19(28)17-3-1-2-4-18(17)20(27)29/h1-8H,9-14H2.
What are the key properties of 2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-[4-(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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 69480980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).