[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate

C₂₈H₂₅F₅N₂O₅S — CID 118872714

About [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate

[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 118872714) has the molecular formula C₂₈H₂₅F₅N₂O₅S and a molecular weight of 596.57 g/mol. Its IUPAC name is [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 118872714
• Molecular Formula: C₂₈H₂₅F₅N₂O₅S
• Molecular Weight: 596.57 g/mol
• Exact Mass: 596.14
• IUPAC Name: [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate
• SMILES: CNCCN(CC(=O)OC(=O)C(F)(F)F)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
• InChI: InChI=1S/C28H25F5N2O5S/c1-34-10-11-35(15-25(36)40-27(38)28(31,32)33)26(37)19-5-3-4-17(12-19)16-39-20-8-6-18(7-9-20)21-13-22(29)23(30)14-24(21)41-2/h3-9,12-14,34H,10-11,15-16H2,1-2H3
• InChIKey: OVJFLBQYYYXDMS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate (CID 118872714) is [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate is CNCCN(CC(=O)OC(=O)C(F)(F)F)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.

What is the InChIKey of [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is OVJFLBQYYYXDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O5S/c1-34-10-11-35(15-25(36)40-27(38)28(31,32)33)26(37)19-5-3-4-17(12-19)16-39-20-8-6-18(7-9-20)21-13-22(29)23(30)14-24(21)41-2/h3-9,12-14,34H,10-11,15-16H2,1-2H3.

What are the key properties of [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate?

[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 596.57 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118872714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118872714 — identifiers, structure, computed properties (public domain)

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