2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid

C26H31F3N2O5 — CID 10128377

IUPAC2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(C)(Cc1ccc(OCCC2CN(Cc3cccc(C(F)(F)F)c3)C(=O)N2C)cc1)C(=O)O
InChIInChI=1S/C26H31F3N2O5/c1-4-36-25(2,23(32)33)15-18-8-10-22(11-9-18)35-13-12-21-17-31(24(34)30(21)3)16-19-6-5-7-20(14-19)26(27,28)29/h5-11,14,21H,4,12-13,15-17H2,1-3H3,(H,32,33)
InChIKeyNGGPEDDHBIYHIC-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.83
Rot. Bonds11

About 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10128377) has the molecular formula C26H31F3N2O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID10128377
Molecular FormulaC26H31F3N2O5
Molecular Weight508.54 g/mol
Exact Mass508.22
IUPAC Name2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(C)(Cc1ccc(OCCC2CN(Cc3cccc(C(F)(F)F)c3)C(=O)N2C)cc1)C(=O)O
InChIInChI=1S/C26H31F3N2O5/c1-4-36-25(2,23(32)33)15-18-8-10-22(11-9-18)35-13-12-21-17-31(24(34)30(21)3)16-19-6-5-7-20(14-19)26(27,28)29/h5-11,14,21H,4,12-13,15-17H2,1-3H3,(H,32,33)
InChIKeyNGGPEDDHBIYHIC-UHFFFAOYSA-N
XLogP4.83
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid (CID 10128377) is 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid is CCOC(C)(Cc1ccc(OCCC2CN(Cc3cccc(C(F)(F)F)c3)C(=O)N2C)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is NGGPEDDHBIYHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O5/c1-4-36-25(2,23(32)33)15-18-8-10-22(11-9-18)35-13-12-21-17-31(24(34)30(21)3)16-19-6-5-7-20(14-19)26(27,28)29/h5-11,14,21H,4,12-13,15-17H2,1-3H3,(H,32,33).
What are the key properties of 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 508.54 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10128377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).