4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid

C21H20F3NO4 — CID 22262352

IUPAC4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)(F)C(F)c1cccc(CC2C(c3ccc(F)cc3)OC(=O)N2C(=O)O)c1
InChIInChI=1S/C21H20F3NO4/c1-21(2,24)18(23)14-5-3-4-12(10-14)11-16-17(13-6-8-15(22)9-7-13)29-20(28)25(16)19(26)27/h3-10,16-18H,11H2,1-2H3,(H,26,27)
InChIKeyBRNQHGJIJWFSKV-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.37
Rot. Bonds5

About 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid

4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid (PubChem CID 22262352) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
PubChem CID22262352
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)(F)C(F)c1cccc(CC2C(c3ccc(F)cc3)OC(=O)N2C(=O)O)c1
InChIInChI=1S/C21H20F3NO4/c1-21(2,24)18(23)14-5-3-4-12(10-14)11-16-17(13-6-8-15(22)9-7-13)29-20(28)25(16)19(26)27/h3-10,16-18H,11H2,1-2H3,(H,26,27)
InChIKeyBRNQHGJIJWFSKV-UHFFFAOYSA-N
XLogP5.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638
(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456522
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
1-((2R,3S,4R)-4-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 46881600
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456650

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid (CID 22262352) is 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid is CC(C)(F)C(F)c1cccc(CC2C(c3ccc(F)cc3)OC(=O)N2C(=O)O)c1.
What is the InChIKey of 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is BRNQHGJIJWFSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-21(2,24)18(23)14-5-3-4-12(10-14)11-16-17(13-6-8-15(22)9-7-13)29-20(28)25(16)19(26)27/h3-10,16-18H,11H2,1-2H3,(H,26,27).
What are the key properties of 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid?
4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 407.39 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,2-difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 22262352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).