(1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H23F4N3O4S2 — CID 19249479

About (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19249479) has the molecular formula C28H23F4N3O4S2 and a molecular weight of 605.64 g/mol. Its IUPAC name is (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19249479
• Molecular Formula: C28H23F4N3O4S2
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.11
• IUPAC Name: (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)N1CCCCC1
• InChI: InChI=1S/C28H23F4N3O4S2/c29-16-10-8-15(9-11-16)20-21-22(25(38)35(24(21)37)18-7-3-2-6-17(18)28(30,31)32)40-26-23(20)41-27(39)34(26)14-19(36)33-12-4-1-5-13-33/h2-3,6-11,20-22H,1,4-5,12-14H2/t20-,21-,22+/m0/s1
• InChIKey: TZVKEJOUTONTPB-FDFHNCONSA-N
• XLogP: 4.88
• TPSA: 79.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
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 (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19249479) is (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)N1CCCCC1.

What is the InChIKey of (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is TZVKEJOUTONTPB-FDFHNCONSA-N. The full InChI is InChI=1S/C28H23F4N3O4S2/c29-16-10-8-15(9-11-16)20-21-22(25(38)35(24(21)37)18-7-3-2-6-17(18)28(30,31)32)40-26-23(20)41-27(39)34(26)14-19(36)33-12-4-1-5-13-33/h2-3,6-11,20-22H,1,4-5,12-14H2/t20-,21-,22+/m0/s1.

What are the key properties of (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 605.64 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19249479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).