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

C30H19F6N3O5S2 — CID 43852780

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

N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 43852780) has the molecular formula C30H19F6N3O5S2 and a molecular weight of 679.62 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 43852780
• Molecular Formula: C30H19F6N3O5S2
• Molecular Weight: 679.62 g/mol
• Exact Mass: 679.07
• IUPAC Name: N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H19F6N3O5S2/c31-29(32,33)15-4-3-5-16(12-15)37-20(40)13-44-17-10-8-14(9-11-17)21-22-24(45-25-23(21)46-28(43)38-25)27(42)39(26(22)41)19-7-2-1-6-18(19)30(34,35)36/h1-12,21-22,24H,13H2,(H,37,40)(H,38,43)
• InChIKey: BAUGGNRRUVCDGV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.62
LogP ≤ 5	6.29
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-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43852780) is N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is BAUGGNRRUVCDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F6N3O5S2/c31-29(32,33)15-4-3-5-16(12-15)37-20(40)13-44-17-10-8-14(9-11-17)21-22-24(45-25-23(21)46-28(43)38-25)27(42)39(26(22)41)19-7-2-1-6-18(19)30(34,35)36/h1-12,21-22,24H,13H2,(H,37,40)(H,38,43).

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

N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 679.62 g/mol, XLogP of 6.29, 6 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-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 43852780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).