4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C31H23F2N3O4S — CID 83276081

About 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83276081) has the molecular formula C31H23F2N3O4S and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83276081
• Molecular Formula: C31H23F2N3O4S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.14
• IUPAC Name: 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: COc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C31H23F2N3O4S/c1-18-3-16-26(40-2)25(17-18)35-27-28(31(39)36(30(27)38)23-12-8-21(33)9-13-23)41-24-14-10-22(11-15-24)34-29(37)19-4-6-20(32)7-5-19/h3-17,35H,1-2H3,(H,34,37)
• InChIKey: CZVCWENXKGLJJO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83276081) is 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)C(=O)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is CZVCWENXKGLJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N3O4S/c1-18-3-16-26(40-2)25(17-18)35-27-28(31(39)36(30(27)38)23-12-8-21(33)9-13-23)41-24-14-10-22(11-15-24)34-29(37)19-4-6-20(32)7-5-19/h3-17,35H,1-2H3,(H,34,37).

What are the key properties of 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 571.61 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83276081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).