2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid

C26H32F4N2O5 — CID 22229536

IUPAC2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C26H32F4N2O5/c1-2-36-23(24(33)34)18-19-6-12-22(13-7-19)37-17-16-32(15-5-3-4-14-26(28,29)30)25(35)31-21-10-8-20(27)9-11-21/h6-13,23H,2-5,14-18H2,1H3,(H,31,35)(H,33,34)
InChIKeyZCYSYHGDLNNTBA-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.89
Rot. Bonds15

About 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229536) has the molecular formula C26H32F4N2O5 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22229536
Molecular FormulaC26H32F4N2O5
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C26H32F4N2O5/c1-2-36-23(24(33)34)18-19-6-12-22(13-7-19)37-17-16-32(15-5-3-4-14-26(28,29)30)25(35)31-21-10-8-20(27)9-11-21/h6-13,23H,2-5,14-18H2,1H3,(H,31,35)(H,33,34)
InChIKeyZCYSYHGDLNNTBA-UHFFFAOYSA-N
XLogP5.89
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid (CID 22229536) is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is ZCYSYHGDLNNTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N2O5/c1-2-36-23(24(33)34)18-19-6-12-22(13-7-19)37-17-16-32(15-5-3-4-14-26(28,29)30)25(35)31-21-10-8-20(27)9-11-21/h6-13,23H,2-5,14-18H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 528.54 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).