3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C22H13F4NO3S — CID 110544767

About 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110544767) has the molecular formula C22H13F4NO3S and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
• PubChem CID: 110544767
• Molecular Formula: C22H13F4NO3S
• Molecular Weight: 447.41 g/mol
• Exact Mass: 447.06
• IUPAC Name: 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
• SMILES: O=C1C(SCc2ccco2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H13F4NO3S/c23-15-8-6-13(7-9-15)18-19(31-12-17-5-2-10-30-17)21(29)27(20(18)28)16-4-1-3-14(11-16)22(24,25)26/h1-11H,12H2
• InChIKey: VWQGUMAVYSSGES-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.41
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?

The IUPAC name of 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110544767) is 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?

The canonical SMILES for 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(SCc2ccco2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?

The InChIKey is VWQGUMAVYSSGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4NO3S/c23-15-8-6-13(7-9-15)18-19(31-12-17-5-2-10-30-17)21(29)27(20(18)28)16-4-1-3-14(11-16)22(24,25)26/h1-11H,12H2.

What are the key properties of 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?

3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 447.41 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110544767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).