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

C32H33F3N4O4S2 — CID 19248677

About (1R,8R,9R)-8-[4-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(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-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19248677) has the molecular formula C32H33F3N4O4S2 and a molecular weight of 658.77 g/mol. Its IUPAC name is (1R,8R,9R)-8-[4-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(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-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19248677
• Molecular Formula: C32H33F3N4O4S2
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.19
• IUPAC Name: (1R,8R,9R)-8-[4-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C32H33F3N4O4S2/c1-3-36(4-2)21-13-11-19(12-14-21)24-25-26(29(42)39(28(25)41)22-10-8-9-20(17-22)32(33,34)35)44-30-27(24)45-31(43)38(30)18-23(40)37-15-6-5-7-16-37/h8-14,17,24-26H,3-7,15-16,18H2,1-2H3/t24-,25-,26+/m0/s1
• InChIKey: KCQNHVNOZVMKEJ-KKUQBAQOSA-N
• XLogP: 5.58
• TPSA: 82.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
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 (1R,8R,9R)-8-[4-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(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-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19248677) is (1R,8R,9R)-8-[4-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(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-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(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-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)cc1.

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

The InChIKey is KCQNHVNOZVMKEJ-KKUQBAQOSA-N. The full InChI is InChI=1S/C32H33F3N4O4S2/c1-3-36(4-2)21-13-11-19(12-14-21)24-25-26(29(42)39(28(25)41)22-10-8-9-20(17-22)32(33,34)35)44-30-27(24)45-31(43)38(30)18-23(40)37-15-6-5-7-16-37/h8-14,17,24-26H,3-7,15-16,18H2,1-2H3/t24-,25-,26+/m0/s1.

What are the key properties of (1R,8R,9R)-8-[4-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(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-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(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 658.77 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-[4-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(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 19248677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).