1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione

C23H23ClFN3O2 — CID 110545677

IUPAC1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(Cl)cc3C)C2=O)CC1
InChIInChI=1S/C23H23ClFN3O2/c1-3-26-10-12-27(13-11-26)21-20(16-4-7-18(25)8-5-16)22(29)28(23(21)30)19-9-6-17(24)14-15(19)2/h4-9,14H,3,10-13H2,1-2H3
InChIKeyUBSOARFSOLDBOJ-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.71
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545677) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545677
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(Cl)cc3C)C2=O)CC1
InChIInChI=1S/C23H23ClFN3O2/c1-3-26-10-12-27(13-11-26)21-20(16-4-7-18(25)8-5-16)22(29)28(23(21)30)19-9-6-17(24)14-15(19)2/h4-9,14H,3,10-13H2,1-2H3
InChIKeyUBSOARFSOLDBOJ-UHFFFAOYSA-N
XLogP3.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.71
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-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179
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
1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545239
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110570511
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544835
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545674
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542824
1-(2,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580494
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110571230

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545677) is 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(Cl)cc3C)C2=O)CC1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is UBSOARFSOLDBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-3-26-10-12-27(13-11-26)21-20(16-4-7-18(25)8-5-16)22(29)28(23(21)30)19-9-6-17(24)14-15(19)2/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 427.91 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).