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

C33H27F3N4O6S2 — CID 43846284

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

2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 43846284) has the molecular formula C33H27F3N4O6S2 and a molecular weight of 696.73 g/mol. Its IUPAC name is 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43846284
• Molecular Formula: C33H27F3N4O6S2
• Molecular Weight: 696.73 g/mol
• Exact Mass: 696.13
• IUPAC Name: 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1
• InChI: InChI=1S/C33H27F3N4O6S2/c1-32(2,3)18-9-7-17(8-10-18)24-25-26(29(43)39(28(25)42)21-11-13-22(14-12-21)40(45)46)47-30-27(24)48-31(44)38(30)16-23(41)37-20-6-4-5-19(15-20)33(34,35)36/h4-15,24-26H,16H2,1-3H3,(H,37,41)/t24-,25?,26?/m0/s1
• InChIKey: FYGBCKAQAABOKY-IHSPPPAMSA-N
• XLogP: 6.57
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 43846284) is 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1.

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

The InChIKey is FYGBCKAQAABOKY-IHSPPPAMSA-N. The full InChI is InChI=1S/C33H27F3N4O6S2/c1-32(2,3)18-9-7-17(8-10-18)24-25-26(29(43)39(28(25)42)21-11-13-22(14-12-21)40(45)46)47-30-27(24)48-31(44)38(30)16-23(41)37-20-6-4-5-19(15-20)33(34,35)36/h4-15,24-26H,16H2,1-3H3,(H,37,41)/t24-,25?,26?/m0/s1.

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

2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 696.73 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43846284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).