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

C21H20F3NO5 — CID 139039335

IUPAC(4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@H](O)[C@@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO5/c1-29-16-9-7-14(8-10-16)18(26)17(21(22,23)24)19(27)25-15(12-30-20(25)28)11-13-5-3-2-4-6-13/h2-10,15,17-18,26H,11-12H2,1H3/t15-,17-,18-/m0/s1
InChIKeyLGEDKJSSUDWIOH-SZMVWBNQSA-N
MW423.39 g/mol
LogP3.50
Rot. Bonds6

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

(4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 139039335) has the molecular formula C21H20F3NO5 and a molecular weight of 423.39 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID139039335
Molecular FormulaC21H20F3NO5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Name(4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@H](O)[C@@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO5/c1-29-16-9-7-14(8-10-16)18(26)17(21(22,23)24)19(27)25-15(12-30-20(25)28)11-13-5-3-2-4-6-13/h2-10,15,17-18,26H,11-12H2,1H3/t15-,17-,18-/m0/s1
InChIKeyLGEDKJSSUDWIOH-SZMVWBNQSA-N
XLogP3.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one (CID 139039335) is (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one is COc1ccc([C@H](O)[C@@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is LGEDKJSSUDWIOH-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H20F3NO5/c1-29-16-9-7-14(8-10-16)18(26)17(21(22,23)24)19(27)25-15(12-30-20(25)28)11-13-5-3-2-4-6-13/h2-10,15,17-18,26H,11-12H2,1H3/t15-,17-,18-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 423.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139039335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).