N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H21F4N3O5S — CID 11576994

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNS(=O)(=O)CC(F)(F)F)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21F4N3O5S/c1-13(29)26-10-17-11-28(20(30)33-17)16-6-7-18(19(22)8-16)15-4-2-14(3-5-15)9-27-34(31,32)12-21(23,24)25/h2-8,17,27H,9-12H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeySMJLHHPQAVPDCZ-KRWDZBQOSA-N
MW503.47 g/mol
LogP2.94
Rot. Bonds8

About N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11576994) has the molecular formula C21H21F4N3O5S and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11576994
Molecular FormulaC21H21F4N3O5S
Molecular Weight503.47 g/mol
Exact Mass503.11
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNS(=O)(=O)CC(F)(F)F)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21F4N3O5S/c1-13(29)26-10-17-11-28(20(30)33-17)16-6-7-18(19(22)8-16)15-4-2-14(3-5-15)9-27-34(31,32)12-21(23,24)25/h2-8,17,27H,9-12H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeySMJLHHPQAVPDCZ-KRWDZBQOSA-N
XLogP2.94
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(5S)-3-[4-[4-[(chloromethylsulfonylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11691301
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
N-[[3-[3-fluoro-4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404236
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
N-[[(5S)-3-[4-[4-[(2-carbamothioylhydrazinyl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11212602
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-aminobutanamide
CID 11189943
N-[[(5S)-3-[3-fluoro-4-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403926
N-[[(5S)-3-[3-fluoro-4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11655005
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propanamide
CID 142997022
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
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11576994) is N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNS(=O)(=O)CC(F)(F)F)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is SMJLHHPQAVPDCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F4N3O5S/c1-13(29)26-10-17-11-28(20(30)33-17)16-6-7-18(19(22)8-16)15-4-2-14(3-5-15)9-27-34(31,32)12-21(23,24)25/h2-8,17,27H,9-12H2,1H3,(H,26,29)/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 503.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11576994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).