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

C29H20F3N3O6S2 — CID 78580019

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

N-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 78580019) has the molecular formula C29H20F3N3O6S2 and a molecular weight of 627.62 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(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-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 78580019
• Molecular Formula: C29H20F3N3O6S2
• Molecular Weight: 627.62 g/mol
• Exact Mass: 627.07
• IUPAC Name: N-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(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([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1)Nc1ccc(O)cc1
• InChI: InChI=1S/C29H20F3N3O6S2/c30-29(31,32)15-2-1-3-17(12-15)35-26(38)22-21(23-25(34-28(40)43-23)42-24(22)27(35)39)14-4-10-19(11-5-14)41-13-20(37)33-16-6-8-18(36)9-7-16/h1-12,21-22,24,36H,13H2,(H,33,37)(H,34,40)/t21-,22?,24?/m1/s1
• InChIKey: DAELBXJWOGXWIL-ZLHNRXBCSA-N
• XLogP: 4.97
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(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-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 78580019) is N-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(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-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(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-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(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([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1)Nc1ccc(O)cc1.

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

The InChIKey is DAELBXJWOGXWIL-ZLHNRXBCSA-N. The full InChI is InChI=1S/C29H20F3N3O6S2/c30-29(31,32)15-2-1-3-17(12-15)35-26(38)22-21(23-25(34-28(40)43-23)42-24(22)27(35)39)14-4-10-19(11-5-14)41-13-20(37)33-16-6-8-18(36)9-7-16/h1-12,21-22,24,36H,13H2,(H,33,37)(H,34,40)/t21-,22?,24?/m1/s1.

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

N-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(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 627.62 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(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 78580019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).