(8R)-8-(3,4-dimethoxyphenyl)-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

C30H28F3N3O6S2 — CID 43846437

About (8R)-8-(3,4-dimethoxyphenyl)-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

(8R)-8-(3,4-dimethoxyphenyl)-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 43846437) has the molecular formula C30H28F3N3O6S2 and a molecular weight of 647.70 g/mol. Its IUPAC name is (8R)-8-(3,4-dimethoxyphenyl)-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: (8R)-8-(3,4-dimethoxyphenyl)-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: 43846437
• Molecular Formula: C30H28F3N3O6S2
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.14
• IUPAC Name: (8R)-8-(3,4-dimethoxyphenyl)-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: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1OC
• InChI: InChI=1S/C30H28F3N3O6S2/c1-41-19-10-9-16(13-20(19)42-2)22-23-24(27(39)36(26(23)38)18-8-6-7-17(14-18)30(31,32)33)43-28-25(22)44-29(40)35(28)15-21(37)34-11-4-3-5-12-34/h6-10,13-14,22-24H,3-5,11-12,15H2,1-2H3/t22-,23?,24?/m0/s1
• InChIKey: BVUYDRNSITUWCE-BOMBAVFCSA-N
• XLogP: 4.75
• TPSA: 98.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (8R)-8-(3,4-dimethoxyphenyl)-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 (8R)-8-(3,4-dimethoxyphenyl)-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 43846437) is (8R)-8-(3,4-dimethoxyphenyl)-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 (8R)-8-(3,4-dimethoxyphenyl)-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 (8R)-8-(3,4-dimethoxyphenyl)-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 COc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1OC.

What is the InChIKey of (8R)-8-(3,4-dimethoxyphenyl)-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 BVUYDRNSITUWCE-BOMBAVFCSA-N. The full InChI is InChI=1S/C30H28F3N3O6S2/c1-41-19-10-9-16(13-20(19)42-2)22-23-24(27(39)36(26(23)38)18-8-6-7-17(14-18)30(31,32)33)43-28-25(22)44-29(40)35(28)15-21(37)34-11-4-3-5-12-34/h6-10,13-14,22-24H,3-5,11-12,15H2,1-2H3/t22-,23?,24?/m0/s1.

What are the key properties of (8R)-8-(3,4-dimethoxyphenyl)-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?

(8R)-8-(3,4-dimethoxyphenyl)-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 647.70 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-(3,4-dimethoxyphenyl)-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 43846437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).