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

C23H16F3N3O4S2 — CID 43846638

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

N-[3-(trifluoromethyl)phenyl]-2-[(8R)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43846638) has the molecular formula C23H16F3N3O4S2 and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-2-[(8R)-5,10,12-trioxo-8-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-[(8R)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43846638
• Molecular Formula: C23H16F3N3O4S2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.05
• IUPAC Name: N-[3-(trifluoromethyl)phenyl]-2-[(8R)-5,10,12-trioxo-8-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@@H](c1ccccc1)C1C(=O)NC(=O)C1S2)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H16F3N3O4S2/c24-23(25,26)12-7-4-8-13(9-12)27-14(30)10-29-21-18(35-22(29)33)15(11-5-2-1-3-6-11)16-17(34-21)20(32)28-19(16)31/h1-9,15-17H,10H2,(H,27,30)(H,28,31,32)/t15-,16?,17?/m0/s1
• InChIKey: JDCUTLYNITVFCU-GTPINHCMSA-N
• XLogP: 3.45
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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 N-[3-(trifluoromethyl)phenyl]-2-[(8R)-5,10,12-trioxo-8-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-[(8R)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43846638) is N-[3-(trifluoromethyl)phenyl]-2-[(8R)-5,10,12-trioxo-8-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-[(8R)-5,10,12-trioxo-8-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-[(8R)-5,10,12-trioxo-8-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@@H](c1ccccc1)C1C(=O)NC(=O)C1S2)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is JDCUTLYNITVFCU-GTPINHCMSA-N. The full InChI is InChI=1S/C23H16F3N3O4S2/c24-23(25,26)12-7-4-8-13(9-12)27-14(30)10-29-21-18(35-22(29)33)15(11-5-2-1-3-6-11)16-17(34-21)20(32)28-19(16)31/h1-9,15-17H,10H2,(H,27,30)(H,28,31,32)/t15-,16?,17?/m0/s1.

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

N-[3-(trifluoromethyl)phenyl]-2-[(8R)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 519.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(trifluoromethyl)phenyl]-2-[(8R)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43846638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).