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

C24H20FN3O2 — CID 110586197

IUPAC3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccncc3)C2=O)cc1C
InChIInChI=1S/C24H20FN3O2/c1-15-3-8-20(13-16(15)2)27-22-21(18-4-6-19(25)7-5-18)23(29)28(24(22)30)14-17-9-11-26-12-10-17/h3-13,27H,14H2,1-2H3
InChIKeyNDIPELBYGZFARS-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.23
Rot. Bonds5

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

3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110586197) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110586197
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccncc3)C2=O)cc1C
InChIInChI=1S/C24H20FN3O2/c1-15-3-8-20(13-16(15)2)27-22-21(18-4-6-19(25)7-5-18)23(29)28(24(22)30)14-17-9-11-26-12-10-17/h3-13,27H,14H2,1-2H3
InChIKeyNDIPELBYGZFARS-UHFFFAOYSA-N
XLogP4.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586188
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110589029
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110588787
3-anilino-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586425
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587709
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110589118
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110586197) is 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is Cc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccncc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is NDIPELBYGZFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2/c1-15-3-8-20(13-16(15)2)27-22-21(18-4-6-19(25)7-5-18)23(29)28(24(22)30)14-17-9-11-26-12-10-17/h3-13,27H,14H2,1-2H3.
What are the key properties of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 401.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).