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

C19H20Cl3FN2O4 — CID 57058199

IUPACN-[(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
SMILESC[C@@H](C=C(F)[C@@H](C)NC(=O)C(Cl)(Cl)Cl)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H20Cl3FN2O4/c1-11(8-15(23)12(2)24-17(27)19(20,21)22)16(26)25-14(10-29-18(25)28)9-13-6-4-3-5-7-13/h3-8,11-12,14H,9-10H2,1-2H3,(H,24,27)/t11-,12+,14+/m0/s1
InChIKeyCBGDSPNRAJUHDG-OUCADQQQSA-N
MW465.74 g/mol
LogP3.94
Rot. Bonds6

About 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

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 (PubChem CID 57058199) has the molecular formula C19H20Cl3FN2O4 and a molecular weight of 465.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID57058199
Molecular FormulaC19H20Cl3FN2O4
Molecular Weight465.74 g/mol
Exact Mass464.05
IUPAC NameN-[(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
SMILESC[C@@H](C=C(F)[C@@H](C)NC(=O)C(Cl)(Cl)Cl)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H20Cl3FN2O4/c1-11(8-15(23)12(2)24-17(27)19(20,21)22)16(26)25-14(10-29-18(25)28)9-13-6-4-3-5-7-13/h3-8,11-12,14H,9-10H2,1-2H3,(H,24,27)/t11-,12+,14+/m0/s1
InChIKeyCBGDSPNRAJUHDG-OUCADQQQSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.74
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-benzyl-3-(4-fluoro-3-hydroxy-2,6-dimethylhept-4-enoyl)-1,3-oxazolidin-2-one
CID 123563024
(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
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide
CID 102325816
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C=C(F)[C@@H](C)NC(=O)C(Cl)(Cl)Cl)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CBGDSPNRAJUHDG-OUCADQQQSA-N. The full InChI is InChI=1S/C19H20Cl3FN2O4/c1-11(8-15(23)12(2)24-17(27)19(20,21)22)16(26)25-14(10-29-18(25)28)9-13-6-4-3-5-7-13/h3-8,11-12,14H,9-10H2,1-2H3,(H,24,27)/t11-,12+,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 465.74 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57058199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).