[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate

C₃₁H₂₉F₅N₂O₅S — CID 118872639

About [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate

[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 118872639) has the molecular formula C₃₁H₂₉F₅N₂O₅S and a molecular weight of 636.64 g/mol. Its IUPAC name is [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 118872639
• Molecular Formula: C₃₁H₂₉F₅N₂O₅S
• Molecular Weight: 636.64 g/mol
• Exact Mass: 636.17
• IUPAC Name: [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate
• SMILES: CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CCN3CCCC3)CC(=O)OC(=O)C(F)(F)F)c2)cc1
• InChI: InChI=1S/C31H29F5N2O5S/c1-44-27-17-26(33)25(32)16-24(27)21-7-9-23(10-8-21)42-19-20-5-4-6-22(15-20)29(40)38(14-13-37-11-2-3-12-37)18-28(39)43-30(41)31(34,35)36/h4-10,15-17H,2-3,11-14,18-19H2,1H3
• InChIKey: JBTVRDDBIMOZGX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
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-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate (CID 118872639) is [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CCN3CCCC3)CC(=O)OC(=O)C(F)(F)F)c2)cc1.

What is the InChIKey of [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is JBTVRDDBIMOZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N2O5S/c1-44-27-17-26(33)25(32)16-24(27)21-7-9-23(10-8-21)42-19-20-5-4-6-22(15-20)29(40)38(14-13-37-11-2-3-12-37)18-28(39)43-30(41)31(34,35)36/h4-10,15-17H,2-3,11-14,18-19H2,1H3.

What are the key properties of [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate?

[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 636.64 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 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-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118872639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118872639 — identifiers, structure, computed properties (public domain)

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