[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate

C13H11F5N2O6S — CID 22479574

IUPAC[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate
SMILESCC(=O)NCC1CN(c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2)C(=O)O1
InChIInChI=1S/C13H11F5N2O6S/c1-6(21)19-4-8-5-20(12(22)25-8)7-2-9(14)11(10(15)3-7)26-27(23,24)13(16,17)18/h2-3,8H,4-5H2,1H3,(H,19,21)
InChIKeyRSYUUBJWGHHICH-UHFFFAOYSA-N
MW418.30 g/mol
LogP1.65
Rot. Bonds5

About [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate

[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate (PubChem CID 22479574) has the molecular formula C13H11F5N2O6S and a molecular weight of 418.30 g/mol. Its IUPAC name is [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate
PubChem CID22479574
Molecular FormulaC13H11F5N2O6S
Molecular Weight418.30 g/mol
Exact Mass418.03
IUPAC Name[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate
SMILESCC(=O)NCC1CN(c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2)C(=O)O1
InChIInChI=1S/C13H11F5N2O6S/c1-6(21)19-4-8-5-20(12(22)25-8)7-2-9(14)11(10(15)3-7)26-27(23,24)13(16,17)18/h2-3,8H,4-5H2,1H3,(H,19,21)
InChIKeyRSYUUBJWGHHICH-UHFFFAOYSA-N
XLogP1.65
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate
CID 20788928
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
N-[[(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methanesulfonamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10392453
N-[[(5S)-3-[3,5-difluoro-4-[(1S,5R)-3-hydroxy-3-thioniabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 153101011
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 59996387
3-[[(5S)-3-[4-[4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoic acid
CID 10370215
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194

Frequently Asked Questions

What is the IUPAC name of [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate (CID 22479574) is [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate is CC(=O)NCC1CN(c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2)C(=O)O1.
What is the InChIKey of [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate?
The InChIKey is RSYUUBJWGHHICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2O6S/c1-6(21)19-4-8-5-20(12(22)25-8)7-2-9(14)11(10(15)3-7)26-27(23,24)13(16,17)18/h2-3,8H,4-5H2,1H3,(H,19,21).
What are the key properties of [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate?
[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate has a molecular weight of 418.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22479574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).