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

C29H18F6N4O4S2 — CID 43848476

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

N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43848476) has the molecular formula C29H18F6N4O4S2 and a molecular weight of 664.61 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43848476
• Molecular Formula: C29H18F6N4O4S2
• Molecular Weight: 664.61 g/mol
• Exact Mass: 664.07
• IUPAC Name: N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccnc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H18F6N4O4S2/c30-28(31,32)15-6-3-7-16(11-15)37-19(40)13-38-26-23(45-27(38)43)20(14-5-4-10-36-12-14)21-22(44-26)25(42)39(24(21)41)18-9-2-1-8-17(18)29(33,34)35/h1-12,20-22H,13H2,(H,37,40)
• InChIKey: OOSZDPRZXYFSCN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43848476) is N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is O=C(Cn1c2c(sc1=O)C(c1cccnc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is OOSZDPRZXYFSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6N4O4S2/c30-28(31,32)15-6-3-7-16(11-15)37-19(40)13-38-26-23(45-27(38)43)20(14-5-4-10-36-12-14)21-22(44-26)25(42)39(24(21)41)18-9-2-1-8-17(18)29(33,34)35/h1-12,20-22H,13H2,(H,37,40).

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

N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 664.61 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43848476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).