benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one

C26H24F3NO4 — CID 139039336

IUPACbenzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F.c1ccccc1
InChIInChI=1S/C20H18F3NO4.C6H6/c21-20(22,23)16(17(25)14-9-5-2-6-10-14)18(26)24-15(12-28-19(24)27)11-13-7-3-1-4-8-13;1-2-4-6-5-3-1/h1-10,15-17,25H,11-12H2;1-6H/t15-,16+,17-;/m0./s1
InChIKeyBMCOZVZKLQOUMR-VNMUXGFYSA-N
MW471.48 g/mol
LogP5.18
Rot. Bonds5

About benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one

benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 139039336) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Namebenzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID139039336
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Namebenzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F.c1ccccc1
InChIInChI=1S/C20H18F3NO4.C6H6/c21-20(22,23)16(17(25)14-9-5-2-6-10-14)18(26)24-15(12-28-19(24)27)11-13-7-3-1-4-8-13;1-2-4-6-5-3-1/h1-10,15-17,25H,11-12H2;1-6H/t15-,16+,17-;/m0./s1
InChIKeyBMCOZVZKLQOUMR-VNMUXGFYSA-N
XLogP5.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one (CID 139039336) is benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F.c1ccccc1.
What is the InChIKey of benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is BMCOZVZKLQOUMR-VNMUXGFYSA-N. The full InChI is InChI=1S/C20H18F3NO4.C6H6/c21-20(22,23)16(17(25)14-9-5-2-6-10-14)18(26)24-15(12-28-19(24)27)11-13-7-3-1-4-8-13;1-2-4-6-5-3-1/h1-10,15-17,25H,11-12H2;1-6H/t15-,16+,17-;/m0./s1.
What are the key properties of benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 471.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139039336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).