2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

C27H24FN3O3 — CID 2921412

IUPAC2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H24FN3O3/c28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)27(34)24(18-19-6-2-1-3-7-19)31-25(32)22-8-4-5-9-23(22)26(31)33/h1-13,24H,14-18H2
InChIKeyUAZSMLGEPNHZDH-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.38
Rot. Bonds5

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

2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (PubChem CID 2921412) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
PubChem CID2921412
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H24FN3O3/c28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)27(34)24(18-19-6-2-1-3-7-19)31-25(32)22-8-4-5-9-23(22)26(31)33/h1-13,24H,14-18H2
InChIKeyUAZSMLGEPNHZDH-UHFFFAOYSA-N
XLogP3.38
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (CID 2921412) is 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The InChIKey is UAZSMLGEPNHZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)27(34)24(18-19-6-2-1-3-7-19)31-25(32)22-8-4-5-9-23(22)26(31)33/h1-13,24H,14-18H2.
What are the key properties of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 457.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2921412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).