3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

C23H16F3N3O2 — CID 110594411

IUPAC3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(C(F)(F)F)c2)=C(c2ccccc2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)17-9-4-10-18(12-17)28-20-19(16-7-2-1-3-8-16)21(30)29(22(20)31)14-15-6-5-11-27-13-15/h1-13,28H,14H2
InChIKeyAFIXFMMQBHFNSP-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.49
Rot. Bonds5

About 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 110594411) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID110594411
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(C(F)(F)F)c2)=C(c2ccccc2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)17-9-4-10-18(12-17)28-20-19(16-7-2-1-3-8-16)21(30)29(22(20)31)14-15-6-5-11-27-13-15/h1-13,28H,14H2
InChIKeyAFIXFMMQBHFNSP-UHFFFAOYSA-N
XLogP4.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.49
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

1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786
3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594393
3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110593951
3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594416
3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599163
3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592708
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594676
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110589029
1-(4-ethylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595340
1-(3-methylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595609
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 110594411) is 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is O=C1C(Nc2cccc(C(F)(F)F)c2)=C(c2ccccc2)C(=O)N1Cc1cccnc1.
What is the InChIKey of 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is AFIXFMMQBHFNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c24-23(25,26)17-9-4-10-18(12-17)28-20-19(16-7-2-1-3-8-16)21(30)29(22(20)31)14-15-6-5-11-27-13-15/h1-13,28H,14H2.
What are the key properties of 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 423.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110594411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).