[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate

C30H27F5N2O5S — CID 118872750

About [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate

[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 118872750) has the molecular formula C30H27F5N2O5S and a molecular weight of 622.61 g/mol. Its IUPAC name is [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 118872750
• Molecular Formula: C30H27F5N2O5S
• Molecular Weight: 622.61 g/mol
• Exact Mass: 622.16
• IUPAC Name: [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate
• SMILES: CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)OC(=O)C(F)(F)F)C3CCNCC3)c2)cc1
• InChI: InChI=1S/C30H27F5N2O5S/c1-43-26-15-25(32)24(31)14-23(26)19-5-7-22(8-6-19)41-17-18-3-2-4-20(13-18)28(39)37(21-9-11-36-12-10-21)16-27(38)42-29(40)30(33,34)35/h2-8,13-15,21,36H,9-12,16-17H2,1H3
• InChIKey: ZZLHDLDVQKQKAX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.61
LogP ≤ 5	5.76
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]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate (CID 118872750) is [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)OC(=O)C(F)(F)F)C3CCNCC3)c2)cc1.

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

The InChIKey is ZZLHDLDVQKQKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N2O5S/c1-43-26-15-25(32)24(31)14-23(26)19-5-7-22(8-6-19)41-17-18-3-2-4-20(13-18)28(39)37(21-9-11-36-12-10-21)16-27(38)42-29(40)30(33,34)35/h2-8,13-15,21,36H,9-12,16-17H2,1H3.

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

[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 622.61 g/mol, XLogP of 5.76, 9 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]-piperidin-4-ylamino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118872750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).