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

C21H18Cl2FN3O2 — CID 110570782

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C21H18Cl2FN3O2/c1-25-8-10-26(11-9-25)19-18(13-2-4-14(22)5-3-13)20(28)27(21(19)29)15-6-7-17(24)16(23)12-15/h2-7,12H,8-11H2,1H3
InChIKeyAPOHEBIHULJSIP-UHFFFAOYSA-N
MW434.30 g/mol
LogP3.66
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110570782) has the molecular formula C21H18Cl2FN3O2 and a molecular weight of 434.30 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110570782
Molecular FormulaC21H18Cl2FN3O2
Molecular Weight434.30 g/mol
Exact Mass433.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C21H18Cl2FN3O2/c1-25-8-10-26(11-9-25)19-18(13-2-4-14(22)5-3-13)20(28)27(21(19)29)15-6-7-17(24)16(23)12-15/h2-7,12H,8-11H2,1H3
InChIKeyAPOHEBIHULJSIP-UHFFFAOYSA-N
XLogP3.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.66
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-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639
3-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569121
3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569107
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542313
1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573879
3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110568997
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557232
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545678
3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568862
1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545285
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110570782) is 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is APOHEBIHULJSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O2/c1-25-8-10-26(11-9-25)19-18(13-2-4-14(22)5-3-13)20(28)27(21(19)29)15-6-7-17(24)16(23)12-15/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 434.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110570782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).