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

C25H20F3N3O5S2 — CID 19252397

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

2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 19252397) has the molecular formula C25H20F3N3O5S2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 19252397
• Molecular Formula: C25H20F3N3O5S2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.08
• IUPAC Name: 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: CC1(C)c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2S[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]21
• InChI: InChI=1S/C25H20F3N3O5S2/c1-24(2)17-18(21(35)31(20(17)34)15-6-4-3-5-14(15)25(26,27)28)37-22-19(24)38-23(36)30(22)11-16(33)29-12-7-9-13(32)10-8-12/h3-10,17-18,32H,11H2,1-2H3,(H,29,33)/t17-,18+/m1/s1
• InChIKey: WKJBYHHTGSEAMP-MSOLQXFVSA-N
• XLogP: 4.21
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 19252397) is 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is CC1(C)c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2S[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]21.

What is the InChIKey of 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is WKJBYHHTGSEAMP-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H20F3N3O5S2/c1-24(2)17-18(21(35)31(20(17)34)15-6-4-3-5-14(15)25(26,27)28)37-22-19(24)38-23(36)30(22)11-16(33)29-12-7-9-13(32)10-8-12/h3-10,17-18,32H,11H2,1-2H3,(H,29,33)/t17-,18+/m1/s1.

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

2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 563.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 19252397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).