8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H24F3N3O5S2 — CID 43852801

About 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43852801) has the molecular formula C28H24F3N3O5S2 and a molecular weight of 603.64 g/mol. Its IUPAC name is 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43852801
• Molecular Formula: C28H24F3N3O5S2
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.11
• IUPAC Name: 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)c1)N1CCCCC1
• InChI: InChI=1S/C28H24F3N3O5S2/c29-28(30,31)17-9-2-3-10-18(17)34-25(36)21-20(22-24(32-27(38)41-22)40-23(21)26(34)37)15-7-6-8-16(13-15)39-14-19(35)33-11-4-1-5-12-33/h2-3,6-10,13,20-21,23H,1,4-5,11-12,14H2,(H,32,38)
• InChIKey: WKGNAUZHOCTUEH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 99.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43852801) is 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)c1)N1CCCCC1.

What is the InChIKey of 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is WKGNAUZHOCTUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S2/c29-28(30,31)17-9-2-3-10-18(17)34-25(36)21-20(22-24(32-27(38)41-22)40-23(21)26(34)37)15-7-6-8-16(13-15)39-14-19(35)33-11-4-1-5-12-33/h2-3,6-10,13,20-21,23H,1,4-5,11-12,14H2,(H,32,38).

What are the key properties of 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 603.64 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43852801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).