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

C32H27F3N4O4S2 — CID 43847795

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

2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (PubChem CID 43847795) has the molecular formula C32H27F3N4O4S2 and a molecular weight of 652.72 g/mol. Its IUPAC name is 2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 43847795
• Molecular Formula: C32H27F3N4O4S2
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.14
• IUPAC Name: 2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(N(C)C)cc2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)c1
• InChI: InChI=1S/C32H27F3N4O4S2/c1-17-6-4-8-20(14-17)36-23(40)16-38-30-27(45-31(38)43)24(18-10-12-21(13-11-18)37(2)3)25-26(44-30)29(42)39(28(25)41)22-9-5-7-19(15-22)32(33,34)35/h4-15,24-26H,16H2,1-3H3,(H,36,40)
• InChIKey: GRJZUJSABHMBCK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (CID 43847795) is 2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(N(C)C)cc2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)c1.

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

The InChIKey is GRJZUJSABHMBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O4S2/c1-17-6-4-8-20(14-17)36-23(40)16-38-30-27(45-31(38)43)24(18-10-12-21(13-11-18)37(2)3)25-26(44-30)29(42)39(28(25)41)22-9-5-7-19(15-22)32(33,34)35/h4-15,24-26H,16H2,1-3H3,(H,36,40).

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

2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 652.72 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43847795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).