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

C27H34ClF3N2O5 — CID 22234067

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

3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234067) has the molecular formula C27H34ClF3N2O5 and a molecular weight of 559.03 g/mol. Its IUPAC name is 3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234067
• Molecular Formula: C27H34ClF3N2O5
• Molecular Weight: 559.03 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCCC(F)(F)F)C(=O)Nc2ccccc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C27H34ClF3N2O5/c1-2-37-24(25(34)35)19-20-11-13-21(14-12-20)38-18-17-33(16-8-4-3-7-15-27(29,30)31)26(36)32-23-10-6-5-9-22(23)28/h5-6,9-14,24H,2-4,7-8,15-19H2,1H3,(H,32,36)(H,34,35)
• InChIKey: VYVFCOARFBZMCX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.03
LogP ≤ 5	6.80
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-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234067) is 3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCCCC(F)(F)F)C(=O)Nc2ccccc2Cl)cc1)C(=O)O.

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

The InChIKey is VYVFCOARFBZMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N2O5/c1-2-37-24(25(34)35)19-20-11-13-21(14-12-20)38-18-17-33(16-8-4-3-7-15-27(29,30)31)26(36)32-23-10-6-5-9-22(23)28/h5-6,9-14,24H,2-4,7-8,15-19H2,1H3,(H,32,36)(H,34,35).

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

3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 559.03 g/mol, XLogP of 6.80, 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-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).