N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide

C28H24F3N3O3S — CID 83277820

About N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide

N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide (PubChem CID 83277820) has the molecular formula C28H24F3N3O3S and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 83277820
• Molecular Formula: C28H24F3N3O3S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)C(=O)N(C(C)C)C2=O)cc1
• InChI: InChI=1S/C28H24F3N3O3S/c1-16(2)34-26(36)23(32-20-10-4-17(3)5-11-20)24(27(34)37)38-22-14-12-21(13-15-22)33-25(35)18-6-8-19(9-7-18)28(29,30)31/h4-16,32H,1-3H3,(H,33,35)
• InChIKey: APUQCGKCASQYFZ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide (CID 83277820) is N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)C(=O)N(C(C)C)C2=O)cc1.

What is the InChIKey of N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?

The InChIKey is APUQCGKCASQYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3S/c1-16(2)34-26(36)23(32-20-10-4-17(3)5-11-20)24(27(34)37)38-22-14-12-21(13-15-22)33-25(35)18-6-8-19(9-7-18)28(29,30)31/h4-16,32H,1-3H3,(H,33,35).

What are the key properties of N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?

N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 539.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 83277820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).