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

C22H21ClFN3O2 — CID 110570511

IUPAC3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3F)C2=O)CC1
InChIInChI=1S/C22H21ClFN3O2/c1-2-25-11-13-26(14-12-25)20-19(15-7-9-16(23)10-8-15)21(28)27(22(20)29)18-6-4-3-5-17(18)24/h3-10H,2,11-14H2,1H3
InChIKeyMXLPWUVQTJKBBD-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.40
Rot. Bonds4

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

3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110570511) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione
PubChem CID110570511
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3F)C2=O)CC1
InChIInChI=1S/C22H21ClFN3O2/c1-2-25-11-13-26(14-12-25)20-19(15-7-9-16(23)10-8-15)21(28)27(22(20)29)18-6-4-3-5-17(18)24/h3-10H,2,11-14H2,1H3
InChIKeyMXLPWUVQTJKBBD-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 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-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

3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110570804
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-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545677
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-(3-methylphenyl)pyrrole-2,5-dione
CID 110570915
1-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557924
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542824
1-(2-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560657
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565149
1-(2-fluorophenyl)-3-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544804
1-(2-fluorophenyl)-3-morpholin-4-yl-4-phenylpyrrole-2,5-dione
CID 110560663

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione (CID 110570511) is 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3F)C2=O)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is MXLPWUVQTJKBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-2-25-11-13-26(14-12-25)20-19(15-7-9-16(23)10-8-15)21(28)27(22(20)29)18-6-4-3-5-17(18)24/h3-10H,2,11-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-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 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110570511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).