3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H29F5N2O6 — CID 22233299

About 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233299) has the molecular formula C25H29F5N2O6 and a molecular weight of 548.51 g/mol. Its IUPAC name is 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233299
• Molecular Formula: C25H29F5N2O6
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.19
• IUPAC Name: 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCC(F)(F)F)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C25H29F5N2O6/c1-2-37-22(23(33)34)14-17-4-7-19(8-5-17)38-13-11-32(10-3-12-36-16-25(28,29)30)24(35)31-18-6-9-20(26)21(27)15-18/h4-9,15,22H,2-3,10-14,16H2,1H3,(H,31,35)(H,33,34)
• InChIKey: UYCZYJQTWZHHKQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233299) is 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOCC(F)(F)F)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is UYCZYJQTWZHHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N2O6/c1-2-37-22(23(33)34)14-17-4-7-19(8-5-17)38-13-11-32(10-3-12-36-16-25(28,29)30)24(35)31-18-6-9-20(26)21(27)15-18/h4-9,15,22H,2-3,10-14,16H2,1H3,(H,31,35)(H,33,34).

What are the key properties of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 548.51 g/mol, XLogP of 4.88, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).