N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide

C21H24Cl3FN2O4 — CID 118184396

IUPACN-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide
SMILESCC(C)[C@H](NC(=O)C(Cl)(Cl)Cl)/C(F)=C/[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C21H24Cl3FN2O4/c1-12(2)17(26-19(29)21(22,23)24)16(25)9-13(3)18(28)27-15(11-31-20(27)30)10-14-7-5-4-6-8-14/h4-9,12-13,15,17H,10-11H2,1-3H3,(H,26,29)/b16-9-/t13-,15-,17+/m1/s1
InChIKeyZWLFUPPMESMMGF-NUPJFYBOSA-N
MW493.79 g/mol
LogP4.58
Rot. Bonds7

About N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide

N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide (PubChem CID 118184396) has the molecular formula C21H24Cl3FN2O4 and a molecular weight of 493.79 g/mol. Its IUPAC name is N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide
PubChem CID118184396
Molecular FormulaC21H24Cl3FN2O4
Molecular Weight493.79 g/mol
Exact Mass492.08
IUPAC NameN-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide
SMILESCC(C)[C@H](NC(=O)C(Cl)(Cl)Cl)/C(F)=C/[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C21H24Cl3FN2O4/c1-12(2)17(26-19(29)21(22,23)24)16(25)9-13(3)18(28)27-15(11-31-20(27)30)10-14-7-5-4-6-8-14/h4-9,12-13,15,17H,10-11H2,1-3H3,(H,26,29)/b16-9-/t13-,15-,17+/m1/s1
InChIKeyZWLFUPPMESMMGF-NUPJFYBOSA-N
XLogP4.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.79
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R,5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5-methyl-6-oxohex-3-en-2-yl]-2,2,2-trichloroacetamide
CID 57058199
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
4-benzyl-3-(4-fluoro-3-hydroxy-2,6-dimethylhept-4-enoyl)-1,3-oxazolidin-2-one
CID 123563024
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-(4-fluoro-3-hydroxy-2-methylhex-4-enoyl)-1,3-oxazolidin-2-one
CID 57310574
(4R)-4-benzyl-3-[(Z,2S,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 67872058
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
CID 173180549

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide (CID 118184396) is N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide is CC(C)[C@H](NC(=O)C(Cl)(Cl)Cl)/C(F)=C/[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide?
The InChIKey is ZWLFUPPMESMMGF-NUPJFYBOSA-N. The full InChI is InChI=1S/C21H24Cl3FN2O4/c1-12(2)17(26-19(29)21(22,23)24)16(25)9-13(3)18(28)27-15(11-31-20(27)30)10-14-7-5-4-6-8-14/h4-9,12-13,15,17H,10-11H2,1-3H3,(H,26,29)/b16-9-/t13-,15-,17+/m1/s1.
What are the key properties of N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide?
N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide has a molecular weight of 493.79 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 118184396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).