methyl 2-[(1S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate

• ChemBase ID: 162611
• Molecular Formular: C21H17F7O5
• Molecular Mass: 482.3455024
• Monoisotopic Mass: 482.09642118
• SMILES: COC(=O)CO[C@H](C(=O)c1ccc(cc1)F)O[C@H](C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: COC(=O)CO[C@H](C(=O)c1ccc(cc1)F)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C21H17F7O5/c1-11(13-7-14(20(23,24)25)9-15(8-13)21(26,27)28)33-19(32-10-17(29)31-2)18(30)12-3-5-16(22)6-4-12/h3-9,11,19H,10H2,1-2H3/t11-,19+/m1/s1
• InChIKey: DNJXZSLRFFDIHK-WYRIXSBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate
• IUPAC Traditional name: methyl 2-[(1S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate
• Synonyms: [(1S)-1-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetic Acid Methyl Ester; 2-[(1S)-1-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetic Acid Methyl Ester

Database IDs

• CAS Number: 419574-29-1
• PubChem SID: 162256746
• PubChem CID: 20722770

CALCULATED PROPERTIES

• Acid pKa: 18.292353
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.374483
• LogD (pH = 7.4): 5.374483
• Log P: 5.374483
• Molar Refractivity: 100.9127 cm^3
• Polarizability: 37.439804 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B657135

Intermediate in the preparation of Aprepitant metabolites.