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

C35H27F4N3O6S2 — CID 78579579

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

2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 78579579) has the molecular formula C35H27F4N3O6S2 and a molecular weight of 725.74 g/mol. Its IUPAC name is 2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 78579579
• Molecular Formula: C35H27F4N3O6S2
• Molecular Weight: 725.74 g/mol
• Exact Mass: 725.13
• IUPAC Name: 2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C35H27F4N3O6S2/c1-47-23-12-15(6-11-22(23)48-14-24(43)40-21-5-3-2-4-20(21)35(37,38)39)25-26-18-13-19(29(26)49-31-30(25)50-34(46)41-31)28-27(18)32(44)42(33(28)45)17-9-7-16(36)8-10-17/h2-12,18-19,25-29H,13-14H2,1H3,(H,40,43)(H,41,46)
• InChIKey: KZWLZARSLMQTKC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
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-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 78579579) is 2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is KZWLZARSLMQTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F4N3O6S2/c1-47-23-12-15(6-11-22(23)48-14-24(43)40-21-5-3-2-4-20(21)35(37,38)39)25-26-18-13-19(29(26)49-31-30(25)50-34(46)41-31)28-27(18)32(44)42(33(28)45)17-9-7-16(36)8-10-17/h2-12,18-19,25-29H,13-14H2,1H3,(H,40,43)(H,41,46).

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

2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 725.74 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 78579579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).