3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H31F5N2O6 — CID 22231419

About 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231419) has the molecular formula C26H31F5N2O6 and a molecular weight of 562.53 g/mol. Its IUPAC name is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231419
• Molecular Formula: C26H31F5N2O6
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.21
• IUPAC Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C26H31F5N2O6/c1-3-38-22(23(34)35)15-18-7-9-21(10-8-18)39-14-12-33(11-13-37-17-25(2,27)28)24(36)32-20-6-4-5-19(16-20)26(29,30)31/h4-10,16,22H,3,11-15,17H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: FLGZNVQCPFDCQH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	5.32
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-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231419) is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is FLGZNVQCPFDCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5N2O6/c1-3-38-22(23(34)35)15-18-7-9-21(10-8-18)39-14-12-33(11-13-37-17-25(2,27)28)24(36)32-20-6-4-5-19(16-20)26(29,30)31/h4-10,16,22H,3,11-15,17H2,1-2H3,(H,32,36)(H,34,35).

What are the key properties of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 562.53 g/mol, XLogP of 5.32, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).