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

C26H22F3N3O4S3 — CID 19249480

About (1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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 19249480) has the molecular formula C26H22F3N3O4S3 and a molecular weight of 593.67 g/mol. Its IUPAC name is (1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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: 19249480
• Molecular Formula: C26H22F3N3O4S3
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.07
• IUPAC Name: (1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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](c1cccs1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)N1CCCCC1
• InChI: InChI=1S/C26H22F3N3O4S3/c27-26(28,29)14-7-2-3-8-15(14)32-22(34)19-18(16-9-6-12-37-16)21-24(38-20(19)23(32)35)31(25(36)39-21)13-17(33)30-10-4-1-5-11-30/h2-3,6-9,12,18-20H,1,4-5,10-11,13H2/t18-,19-,20+/m0/s1
• InChIKey: LSMGLCDJUKUYGM-SLFFLAALSA-N
• XLogP: 4.80
• TPSA: 79.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
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 (1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19249480) is (1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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](c1cccs1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)N1CCCCC1.

What is the InChIKey of (1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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 LSMGLCDJUKUYGM-SLFFLAALSA-N. The full InChI is InChI=1S/C26H22F3N3O4S3/c27-26(28,29)14-7-2-3-8-15(14)32-22(34)19-18(16-9-6-12-37-16)21-24(38-20(19)23(32)35)31(25(36)39-21)13-17(33)30-10-4-1-5-11-30/h2-3,6-9,12,18-20H,1,4-5,10-11,13H2/t18-,19-,20+/m0/s1.

What are the key properties of (1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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 593.67 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-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 19249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).