2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione

C22H22FN3O3 — CID 37404080

IUPAC2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc(F)cc1)N1CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)15-20(27)25-12-9-24(10-13-25)11-14-26-21(28)18-3-1-2-4-19(18)22(26)29/h1-8H,9-15H2
InChIKeyWDYRTFVNURHVQU-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.81
Rot. Bonds5

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

2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 37404080) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID37404080
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc(F)cc1)N1CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)15-20(27)25-12-9-24(10-13-25)11-14-26-21(28)18-3-1-2-4-19(18)22(26)29/h1-8H,9-15H2
InChIKeyWDYRTFVNURHVQU-UHFFFAOYSA-N
XLogP1.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.81
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-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290620
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
2-(4-fluorophenyl)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412042
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082521
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568401
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
2-(4-fluorophenyl)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 108533899

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 37404080) is 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C(Cc1ccc(F)cc1)N1CCN(CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is WDYRTFVNURHVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)15-20(27)25-12-9-24(10-13-25)11-14-26-21(28)18-3-1-2-4-19(18)22(26)29/h1-8H,9-15H2.
What are the key properties of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 395.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 37404080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).