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

C22H21ClFN3O2 — CID 110545678

IUPAC1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C22H21ClFN3O2/c1-14-13-16(23)5-8-18(14)27-21(28)19(15-3-6-17(24)7-4-15)20(22(27)29)26-11-9-25(2)10-12-26/h3-8,13H,9-12H2,1-2H3
InChIKeyAYOJNAZGLQAMEZ-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.32
Rot. Bonds3

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

1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110545678) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110545678
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C22H21ClFN3O2/c1-14-13-16(23)5-8-18(14)27-21(28)19(15-3-6-17(24)7-4-15)20(22(27)29)26-11-9-25(2)10-12-26/h3-8,13H,9-12H2,1-2H3
InChIKeyAYOJNAZGLQAMEZ-UHFFFAOYSA-N
XLogP3.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.32
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-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545677
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110545675
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545674
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544835
1-(2,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110550918
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548089
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545764
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782
1-(2,5-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548112
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110571175

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110545678) is 1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is Cc1cc(Cl)ccc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is AYOJNAZGLQAMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-14-13-16(23)5-8-18(14)27-21(28)19(15-3-6-17(24)7-4-15)20(22(27)29)26-11-9-25(2)10-12-26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 413.88 g/mol, XLogP of 3.32, 3 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-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110545678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).