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-(2-methylphenyl)acetamide

C26H22F3N3O4S2 — CID 19252399

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-(2-methylphenyl)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-(2-methylphenyl)acetamide (PubChem CID 19252399) has the molecular formula C26H22F3N3O4S2 and a molecular weight of 561.61 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-(2-methylphenyl)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-(2-methylphenyl)acetamide
• PubChem CID: 19252399
• Molecular Formula: C26H22F3N3O4S2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.10
• 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-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)Cn1c2c(sc1=O)C(C)(C)[C@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]1S2
• InChI: InChI=1S/C26H22F3N3O4S2/c1-13-8-4-6-10-15(13)30-17(33)12-31-23-20(38-24(31)36)25(2,3)18-19(37-23)22(35)32(21(18)34)16-11-7-5-9-14(16)26(27,28)29/h4-11,18-19H,12H2,1-3H3,(H,30,33)/t18-,19+/m1/s1
• InChIKey: KMUQNIRHMKAGBO-MOPGFXCFSA-N
• XLogP: 4.82
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methylphenyl)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-(2-methylphenyl)acetamide (CID 19252399) 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-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1c2c(sc1=O)C(C)(C)[C@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]1S2.

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-(2-methylphenyl)acetamide?

The InChIKey is KMUQNIRHMKAGBO-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H22F3N3O4S2/c1-13-8-4-6-10-15(13)30-17(33)12-31-23-20(38-24(31)36)25(2,3)18-19(37-23)22(35)32(21(18)34)16-11-7-5-9-14(16)26(27,28)29/h4-11,18-19H,12H2,1-3H3,(H,30,33)/t18-,19+/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-(2-methylphenyl)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-(2-methylphenyl)acetamide has a molecular weight of 561.61 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 19252399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).