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

C22H21ClFN3O2 — CID 110545239

IUPAC1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H21ClFN3O2/c1-2-25-10-12-26(13-11-25)20-19(15-6-8-17(24)9-7-15)21(28)27(22(20)29)18-5-3-4-16(23)14-18/h3-9,14H,2,10-13H2,1H3
InChIKeyAZPOOGJRANKRNR-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.40
Rot. Bonds4

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

1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545239) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545239
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H21ClFN3O2/c1-2-25-10-12-26(13-11-25)20-19(15-6-8-17(24)9-7-15)21(28)27(22(20)29)18-5-3-4-16(23)14-18/h3-9,14H,2,10-13H2,1H3
InChIKeyAZPOOGJRANKRNR-UHFFFAOYSA-N
XLogP3.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110545231
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570915
1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545677
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110570804
1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545705
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110570511
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557674
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110557217
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545239) is 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3)C2=O)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is AZPOOGJRANKRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-2-25-10-12-26(13-11-25)20-19(15-6-8-17(24)9-7-15)21(28)27(22(20)29)18-5-3-4-16(23)14-18/h3-9,14H,2,10-13H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 413.88 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).