N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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

C30H22F3N3O5S2 — CID 19254646

About N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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 19254646) has the molecular formula C30H22F3N3O5S2 and a molecular weight of 625.65 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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: 19254646
• Molecular Formula: C30H22F3N3O5S2
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.10
• IUPAC Name: N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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: Cc1cccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)c1
• InChI: InChI=1S/C30H22F3N3O5S2/c1-15-6-4-8-17(12-15)34-21(37)14-41-20-11-3-2-10-19(20)22-23-25(42-26-24(22)43-29(40)35-26)28(39)36(27(23)38)18-9-5-7-16(13-18)30(31,32)33/h2-13,22-23,25H,14H2,1H3,(H,34,37)(H,35,40)/t22-,23-,25+/m0/s1
• InChIKey: LPOHNDZYQUEOLZ-SONWIMMPSA-N
• XLogP: 5.58
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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 N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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 19254646) is N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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 Cc1cccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)c1.

What is the InChIKey of N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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 LPOHNDZYQUEOLZ-SONWIMMPSA-N. The full InChI is InChI=1S/C30H22F3N3O5S2/c1-15-6-4-8-17(12-15)34-21(37)14-41-20-11-3-2-10-19(20)22-23-25(42-26-24(22)43-29(40)35-26)28(39)36(27(23)38)18-9-5-7-16(13-18)30(31,32)33/h2-13,22-23,25H,14H2,1H3,(H,34,37)(H,35,40)/t22-,23-,25+/m0/s1.

What are the key properties of N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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 625.65 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-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 19254646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).