2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C33H27ClF3N3O4S2 — CID 19247901

About 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19247901) has the molecular formula C33H27ClF3N3O4S2 and a molecular weight of 686.18 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-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-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19247901
• Molecular Formula: C33H27ClF3N3O4S2
• Molecular Weight: 686.18 g/mol
• Exact Mass: 685.11
• IUPAC Name: 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C33H27ClF3N3O4S2/c1-32(2,3)18-10-8-17(9-11-18)24-25-26(29(43)40(28(25)42)20-14-12-19(34)13-15-20)45-30-27(24)46-31(44)39(30)16-23(41)38-22-7-5-4-6-21(22)33(35,36)37/h4-15,24-26H,16H2,1-3H3,(H,38,41)/t24-,25-,26+/m0/s1
• InChIKey: ISPKMKHNQVZZRF-KKUQBAQOSA-N
• XLogP: 7.31
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.18
LogP ≤ 5	7.31
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-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-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-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19247901) is 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-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-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-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-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-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 ISPKMKHNQVZZRF-KKUQBAQOSA-N. The full InChI is InChI=1S/C33H27ClF3N3O4S2/c1-32(2,3)18-10-8-17(9-11-18)24-25-26(29(43)40(28(25)42)20-14-12-19(34)13-15-20)45-30-27(24)46-31(44)39(30)16-23(41)38-22-7-5-4-6-21(22)33(35,36)37/h4-15,24-26H,16H2,1-3H3,(H,38,41)/t24-,25-,26+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-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 686.18 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-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 19247901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).