2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C29H19ClF3N3O5S2 — CID 43852024

About 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 43852024) has the molecular formula C29H19ClF3N3O5S2 and a molecular weight of 646.07 g/mol. Its IUPAC name is 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43852024
• Molecular Formula: C29H19ClF3N3O5S2
• Molecular Weight: 646.07 g/mol
• Exact Mass: 645.04
• IUPAC Name: 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H19ClF3N3O5S2/c30-16-6-8-18(9-7-16)36-26(38)22-21(23-25(35-28(40)43-23)42-24(22)27(36)39)14-4-10-19(11-5-14)41-13-20(37)34-17-3-1-2-15(12-17)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)
• InChIKey: GGAYIWHHOFDAAJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.07
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 43852024) is 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is GGAYIWHHOFDAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3N3O5S2/c30-16-6-8-18(9-7-16)36-26(38)22-21(23-25(35-28(40)43-23)42-24(22)27(36)39)14-4-10-19(11-5-14)41-13-20(37)34-17-3-1-2-15(12-17)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40).

What are the key properties of 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 646.07 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43852024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).