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

C25H39F3N2O5 — CID 22231132

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

3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231132) has the molecular formula C25H39F3N2O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231132
• Molecular Formula: C25H39F3N2O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.28
• IUPAC Name: 3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCNC(=O)N(CCCCCCC(F)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C25H39F3N2O5/c1-3-5-15-29-24(33)30(16-9-7-6-8-14-25(26,27)28)17-18-35-21-12-10-20(11-13-21)19-22(23(31)32)34-4-2/h10-13,22H,3-9,14-19H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: VWGIESNHCUEGRT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.42
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-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231132) is 3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCNC(=O)N(CCCCCCC(F)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1.

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

The InChIKey is VWGIESNHCUEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3N2O5/c1-3-5-15-29-24(33)30(16-9-7-6-8-14-25(26,27)28)17-18-35-21-12-10-20(11-13-21)19-22(23(31)32)34-4-2/h10-13,22H,3-9,14-19H2,1-2H3,(H,29,33)(H,31,32).

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

3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 504.59 g/mol, XLogP of 5.42, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).