1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

C28H26FN3O2 — CID 110545764

IUPAC1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCN(c4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C28H26FN3O2/c1-19-8-13-24(20(2)18-19)32-27(33)25(21-9-11-22(29)12-10-21)26(28(32)34)31-16-14-30(15-17-31)23-6-4-3-5-7-23/h3-13,18H,14-17H2,1-2H3
InChIKeyRBFHULXWCWXZHP-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.55
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110545764) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110545764
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCN(c4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C28H26FN3O2/c1-19-8-13-24(20(2)18-19)32-27(33)25(21-9-11-22(29)12-10-21)26(28(32)34)31-16-14-30(15-17-31)23-6-4-3-5-7-23/h3-13,18H,14-17H2,1-2H3
InChIKeyRBFHULXWCWXZHP-UHFFFAOYSA-N
XLogP4.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.55
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

1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110561821
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
1,3-bis(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544646
1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573815
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110545042
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545047
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545678
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110545675
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545041
1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545677
3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561813
3-(4-chlorophenyl)-1-(3-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570917

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (CID 110545764) is 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCN(c4ccccc4)CC3)C2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is RBFHULXWCWXZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-19-8-13-24(20(2)18-19)32-27(33)25(21-9-11-22(29)12-10-21)26(28(32)34)31-16-14-30(15-17-31)23-6-4-3-5-7-23/h3-13,18H,14-17H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 455.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110545764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).