N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide

C22H26Cl3FN2O4 — CID 123913797

IUPACN-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide
SMILESC/C(=C\C(F)C(C(C)C)N(C)C(=O)C(Cl)(Cl)Cl)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C22H26Cl3FN2O4/c1-13(2)18(27(4)20(30)22(23,24)25)17(26)10-14(3)19(29)28-16(12-32-21(28)31)11-15-8-6-5-7-9-15/h5-10,13,16-18H,11-12H2,1-4H3/b14-10+
InChIKeyLZUKXJRUXKERAK-GXDHUFHOSA-N
MW507.82 g/mol
LogP4.71
Rot. Bonds7

About N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide

N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide (PubChem CID 123913797) has the molecular formula C22H26Cl3FN2O4 and a molecular weight of 507.82 g/mol. Its IUPAC name is N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide.

Molecular Properties

Compound NameN-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide
PubChem CID123913797
Molecular FormulaC22H26Cl3FN2O4
Molecular Weight507.82 g/mol
Exact Mass506.09
IUPAC NameN-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide
SMILESC/C(=C\C(F)C(C(C)C)N(C)C(=O)C(Cl)(Cl)Cl)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C22H26Cl3FN2O4/c1-13(2)18(27(4)20(30)22(23,24)25)17(26)10-14(3)19(29)28-16(12-32-21(28)31)11-15-8-6-5-7-9-15/h5-10,13,16-18H,11-12H2,1-4H3/b14-10+
InChIKeyLZUKXJRUXKERAK-GXDHUFHOSA-N
XLogP4.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.82
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one
CID 57341167
(4R)-4-benzyl-3-[(2E,4R,5R)-7,7-dibromo-5-hydroxy-2,4-dimethylhepta-2,6-dienoyl]-1,3-oxazolidin-2-one
CID 46918969
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
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
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
(4R)-4-benzyl-3-[(E)-2-[(1S)-1-hydroxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
CID 123710125
(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886

Frequently Asked Questions

What is the IUPAC name of N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide?
The IUPAC name of N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide (CID 123913797) is N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide.
What is the SMILES notation for N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide?
The canonical SMILES for N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide is C/C(=C\C(F)C(C(C)C)N(C)C(=O)C(Cl)(Cl)Cl)C(=O)N1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide?
The InChIKey is LZUKXJRUXKERAK-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H26Cl3FN2O4/c1-13(2)18(27(4)20(30)22(23,24)25)17(26)10-14(3)19(29)28-16(12-32-21(28)31)11-15-8-6-5-7-9-15/h5-10,13,16-18H,11-12H2,1-4H3/b14-10+.
What are the key properties of N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide?
N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide has a molecular weight of 507.82 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-7-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-fluoro-2,6-dimethyl-7-oxohept-5-en-3-yl]-2,2,2-trichloro-N-methylacetamide is sourced from PubChem (CID 123913797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).