1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

C24H17F3N2O2 — CID 110587504

IUPAC1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)c1
InChIInChI=1S/C24H17F3N2O2/c1-13-3-4-14(2)20(11-13)28-22-21(15-5-7-16(25)8-6-15)23(30)29(24(22)31)17-9-10-18(26)19(27)12-17/h3-12,28H,1-2H3
InChIKeyWQQICAXHTKNADO-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.12
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110587504) has the molecular formula C24H17F3N2O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110587504
Molecular FormulaC24H17F3N2O2
Molecular Weight422.41 g/mol
Exact Mass422.12
IUPAC Name1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)c1
InChIInChI=1S/C24H17F3N2O2/c1-13-3-4-14(2)20(11-13)28-22-21(15-5-7-16(25)8-6-15)23(30)29(24(22)31)17-9-10-18(26)19(27)12-17/h3-12,28H,1-2H3
InChIKeyWQQICAXHTKNADO-UHFFFAOYSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110586719
4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110587434
N-[4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587160
3-(2,5-dimethylanilino)-1-(2-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586809
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110599808
1-(2,5-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585811
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110587211
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-methylpyrrole-2,5-dione
CID 110599314
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589257
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110587504) is 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is Cc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is WQQICAXHTKNADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2/c1-13-3-4-14(2)20(11-13)28-22-21(15-5-7-16(25)8-6-15)23(30)29(24(22)31)17-9-10-18(26)19(27)12-17/h3-12,28H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 422.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).