2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C35H28F3N3O5S2 — CID 18859496

About 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 18859496) has the molecular formula C35H28F3N3O5S2 and a molecular weight of 691.75 g/mol. Its IUPAC name is 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 18859496
• Molecular Formula: C35H28F3N3O5S2
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.14
• IUPAC Name: 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C35H28F3N3O5S2/c1-46-19-13-11-17(12-14-19)25-26-20-15-21(28-27(20)31(43)41(32(28)44)18-7-3-2-4-8-18)29(26)47-33-30(25)48-34(45)40(33)16-24(42)39-23-10-6-5-9-22(23)35(36,37)38/h2-14,20-21,25-29H,15-16H2,1H3,(H,39,42)
• InChIKey: YKUHPKXKWUCFAX-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 18859496) is 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1.

What is the InChIKey of 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is YKUHPKXKWUCFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N3O5S2/c1-46-19-13-11-17(12-14-19)25-26-20-15-21(28-27(20)31(43)41(32(28)44)18-7-3-2-4-8-18)29(26)47-33-30(25)48-34(45)40(33)16-24(42)39-23-10-6-5-9-22(23)35(36,37)38/h2-14,20-21,25-29H,15-16H2,1H3,(H,39,42).

What are the key properties of 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 691.75 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18859496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).