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

C20H18F3NO4 — CID 101266828

IUPAC(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
InChIInChI=1S/C20H18F3NO4/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/h1-10,15-17,25H,11-12H2/t15-,16+,17-/m0/s1
InChIKeyBACKHYXFAVCRKS-BBWFWOEESA-N
MW393.36 g/mol
LogP3.49
Rot. Bonds5

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

(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 101266828) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID101266828
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name(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
InChIInChI=1S/C20H18F3NO4/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/h1-10,15-17,25H,11-12H2/t15-,16+,17-/m0/s1
InChIKeyBACKHYXFAVCRKS-BBWFWOEESA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one (CID 101266828) is (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 (4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (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.
What is the InChIKey of (4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is BACKHYXFAVCRKS-BBWFWOEESA-N. The full InChI is InChI=1S/C20H18F3NO4/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/h1-10,15-17,25H,11-12H2/t15-,16+,17-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
(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 393.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 101266828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).