4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one

C21H20F3NO4 — CID 162562883

IUPAC4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](Cc1ccc(O)c(C(F)(F)F)c1)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C21H20F3NO4/c1-13(9-15-7-8-18(26)17(11-15)21(22,23)24)19(27)25-16(12-29-20(25)28)10-14-5-3-2-4-6-14/h2-8,11,13,16,26H,9-10,12H2,1H3/t13-,16?/m0/s1
InChIKeyVZVLIQASCQEMAR-KNVGNIICSA-N
MW407.39 g/mol
LogP4.18
Rot. Bonds5

About 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 162562883) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID162562883
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](Cc1ccc(O)c(C(F)(F)F)c1)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C21H20F3NO4/c1-13(9-15-7-8-18(26)17(11-15)21(22,23)24)19(27)25-16(12-29-20(25)28)10-14-5-3-2-4-6-14/h2-8,11,13,16,26H,9-10,12H2,1H3/t13-,16?/m0/s1
InChIKeyVZVLIQASCQEMAR-KNVGNIICSA-N
XLogP4.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-4-benzyl-3-[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 58566621
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
tert-butyl 2-[4-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]acetate
CID 156801488
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4S)-4-benzyl-3-[(2R)-3-diphenylphosphanyl-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 25266516
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 162562883) is 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one is C[C@@H](Cc1ccc(O)c(C(F)(F)F)c1)C(=O)N1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is VZVLIQASCQEMAR-KNVGNIICSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-13(9-15-7-8-18(26)17(11-15)21(22,23)24)19(27)25-16(12-29-20(25)28)10-14-5-3-2-4-6-14/h2-8,11,13,16,26H,9-10,12H2,1H3/t13-,16?/m0/s1.
What are the key properties of 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 407.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162562883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).