2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

C27H26F3N3O5 — CID 22089101

About 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 22089101) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
• PubChem CID: 22089101
• Molecular Formula: C27H26F3N3O5
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.18
• IUPAC Name: 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
• SMILES: O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)NC(NC(=O)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C27H26F3N3O5/c28-27(29,30)26(37)33-24(25(35)36)32-22(34)14-8-3-9-15-38-23-17-20(18-10-4-1-5-11-18)16-21(31-23)19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17,24H,3,8-9,14-15H2,(H,32,34)(H,33,37)(H,35,36)
• InChIKey: QGUPEJFRZHORMG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?

The IUPAC name of 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (CID 22089101) is 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.

What is the SMILES notation for 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?

The canonical SMILES for 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)NC(NC(=O)C(F)(F)F)C(=O)O.

What is the InChIKey of 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?

The InChIKey is QGUPEJFRZHORMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c28-27(29,30)26(37)33-24(25(35)36)32-22(34)14-8-3-9-15-38-23-17-20(18-10-4-1-5-11-18)16-21(31-23)19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17,24H,3,8-9,14-15H2,(H,32,34)(H,33,37)(H,35,36).

What are the key properties of 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?

2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 529.52 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 22089101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).