1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C25H21FN4O2 — CID 110560369

IUPAC1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCN(c3ccccn3)CC2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C25H21FN4O2/c26-19-9-6-10-20(17-19)30-24(31)22(18-7-2-1-3-8-18)23(25(30)32)29-15-13-28(14-16-29)21-11-4-5-12-27-21/h1-12,17H,13-16H2
InChIKeyDIFAFXAWKRRHQN-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.33
Rot. Bonds4

About 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110560369) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110560369
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCN(c3ccccn3)CC2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C25H21FN4O2/c26-19-9-6-10-20(17-19)30-24(31)22(18-7-2-1-3-8-18)23(25(30)32)29-15-13-28(14-16-29)21-11-4-5-12-27-21/h1-12,17H,13-16H2
InChIKeyDIFAFXAWKRRHQN-UHFFFAOYSA-N
XLogP3.33
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544563
1-(3-fluorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573283
3-(4-fluorophenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545318
1,3-bis(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544647
3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110561881
3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557677
3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560358
1-(3-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560383
3-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579934
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545047
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573949
1,3-bis(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544646

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110560369) is 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is O=C1C(c2ccccc2)=C(N2CCN(c3ccccn3)CC2)C(=O)N1c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is DIFAFXAWKRRHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c26-19-9-6-10-20(17-19)30-24(31)22(18-7-2-1-3-8-18)23(25(30)32)29-15-13-28(14-16-29)21-11-4-5-12-27-21/h1-12,17H,13-16H2.
What are the key properties of 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 428.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110560369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).