3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H35F5N2O6 — CID 22233671

About 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233671) has the molecular formula C25H35F5N2O6 and a molecular weight of 554.55 g/mol. Its IUPAC name is 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233671
• Molecular Formula: C25H35F5N2O6
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.24
• IUPAC Name: 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOC(F)(F)C(F)(F)F)C(=O)NC2CCCCC2)cc1)C(=O)O
• InChI: InChI=1S/C25H35F5N2O6/c1-2-36-21(22(33)34)17-18-9-11-20(12-10-18)37-16-14-32(23(35)31-19-7-4-3-5-8-19)13-6-15-38-25(29,30)24(26,27)28/h9-12,19,21H,2-8,13-17H2,1H3,(H,31,35)(H,33,34)
• InChIKey: ANDJZGKCBROHII-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233671) is 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOC(F)(F)C(F)(F)F)C(=O)NC2CCCCC2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is ANDJZGKCBROHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F5N2O6/c1-2-36-21(22(33)34)17-18-9-11-20(12-10-18)37-16-14-32(23(35)31-19-7-4-3-5-8-19)13-6-15-38-25(29,30)24(26,27)28/h9-12,19,21H,2-8,13-17H2,1H3,(H,31,35)(H,33,34).

What are the key properties of 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 554.55 g/mol, XLogP of 5.00, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).