ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate

C34H36F8N2O4 — CID 59459039

About ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate

ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate (PubChem CID 59459039) has the molecular formula C34H36F8N2O4 and a molecular weight of 688.66 g/mol. Its IUPAC name is ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate
• PubChem CID: 59459039
• Molecular Formula: C34H36F8N2O4
• Molecular Weight: 688.66 g/mol
• Exact Mass: 688.25
• IUPAC Name: ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate
• SMILES: CCOC(=O)CCCCCCc1cccc([C@@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)c1
• InChI: InChI=1S/C34H36F8N2O4/c1-2-47-29(45)16-9-4-3-6-11-23-14-10-15-25(17-23)32(21-24-12-7-5-8-13-24,44-31(46)43-22-33(38,39)40)26-18-27(35)20-28(19-26)48-34(41,42)30(36)37/h5,7-8,10,12-15,17-20,30H,2-4,6,9,11,16,21-22H2,1H3,(H2,43,44,46)/t32-/m1/s1
• InChIKey: DIZBTZFWIREWNW-JGCGQSQUSA-N
• XLogP: 8.47
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.66
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate?

The IUPAC name of ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate (CID 59459039) is ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate.

What is the SMILES notation for ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate?

The canonical SMILES for ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate is CCOC(=O)CCCCCCc1cccc([C@@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)c1.

What is the InChIKey of ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate?

The InChIKey is DIZBTZFWIREWNW-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H36F8N2O4/c1-2-47-29(45)16-9-4-3-6-11-23-14-10-15-25(17-23)32(21-24-12-7-5-8-13-24,44-31(46)43-22-33(38,39)40)26-18-27(35)20-28(19-26)48-34(41,42)30(36)37/h5,7-8,10,12-15,17-20,30H,2-4,6,9,11,16,21-22H2,1H3,(H2,43,44,46)/t32-/m1/s1.

What are the key properties of ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate?

ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate has a molecular weight of 688.66 g/mol, XLogP of 8.47, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate is sourced from PubChem (CID 59459039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).