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

C29H19ClF3N3O4S2 — CID 43847182

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

2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 43847182) has the molecular formula C29H19ClF3N3O4S2 and a molecular weight of 630.07 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43847182
• Molecular Formula: C29H19ClF3N3O4S2
• Molecular Weight: 630.07 g/mol
• Exact Mass: 629.05
• IUPAC Name: 2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H19ClF3N3O4S2/c30-16-10-12-17(13-11-16)36-25(38)22-21(15-6-2-1-3-7-15)24-27(41-23(22)26(36)39)35(28(40)42-24)14-20(37)34-19-9-5-4-8-18(19)29(31,32)33/h1-13,21-23H,14H2,(H,34,37)
• InChIKey: WVPZXJLBGIHBJM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.07
LogP ≤ 5	6.02
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 2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 43847182) is 2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccccc1C(F)(F)F.

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

The InChIKey is WVPZXJLBGIHBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3N3O4S2/c30-16-10-12-17(13-11-16)36-25(38)22-21(15-6-2-1-3-7-15)24-27(41-23(22)26(36)39)35(28(40)42-24)14-20(37)34-19-9-5-4-8-18(19)29(31,32)33/h1-13,21-23H,14H2,(H,34,37).

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

2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 630.07 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43847182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).