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

C27H17F3N2O4S2 — CID 43850092

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

8-(3-phenoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850092) has the molecular formula C27H17F3N2O4S2 and a molecular weight of 554.57 g/mol. Its IUPAC name is 8-(3-phenoxyphenyl)-11-[3-(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-phenoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850092
• Molecular Formula: C27H17F3N2O4S2
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.06
• IUPAC Name: 8-(3-phenoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1C2Sc3[nH]c(=O)sc3C(c3cccc(Oc4ccccc4)c3)C2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H17F3N2O4S2/c28-27(29,30)15-7-5-8-16(13-15)32-24(33)20-19(21-23(31-26(35)38-21)37-22(20)25(32)34)14-6-4-11-18(12-14)36-17-9-2-1-3-10-17/h1-13,19-20,22H,(H,31,35)
• InChIKey: CKKCMZRHHVTSAF-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-phenoxyphenyl)-11-[3-(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-phenoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850092) is 8-(3-phenoxyphenyl)-11-[3-(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-phenoxyphenyl)-11-[3-(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-phenoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1C2Sc3[nH]c(=O)sc3C(c3cccc(Oc4ccccc4)c3)C2C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is CKKCMZRHHVTSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N2O4S2/c28-27(29,30)15-7-5-8-16(13-15)32-24(33)20-19(21-23(31-26(35)38-21)37-22(20)25(32)34)14-6-4-11-18(12-14)36-17-9-2-1-3-10-17/h1-13,19-20,22H,(H,31,35).

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

8-(3-phenoxyphenyl)-11-[3-(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 554.57 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-phenoxyphenyl)-11-[3-(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 43850092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).