3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H41F3N2O5 — CID 22232226

About 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232226) has the molecular formula C26H41F3N2O5 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232226
• Molecular Formula: C26H41F3N2O5
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.30
• IUPAC Name: 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCCC(F)(F)F)C(=O)NCC(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C26H41F3N2O5/c1-5-35-22(23(32)33)18-20-10-12-21(13-11-20)36-17-16-31(24(34)30-19-25(2,3)4)15-9-7-6-8-14-26(27,28)29/h10-13,22H,5-9,14-19H2,1-4H3,(H,30,34)(H,32,33)
• InChIKey: QHBNUNQYXHOGAC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232226) is 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCCCC(F)(F)F)C(=O)NCC(C)(C)C)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is QHBNUNQYXHOGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3N2O5/c1-5-35-22(23(32)33)18-20-10-12-21(13-11-20)36-17-16-31(24(34)30-19-25(2,3)4)15-9-7-6-8-14-26(27,28)29/h10-13,22H,5-9,14-19H2,1-4H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 518.62 g/mol, XLogP of 5.67, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).