(4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one

C21H19F4NO5S — CID 68833303

IUPAC(4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H]([C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H19F4NO5S/c1-13(21(23,24)25)18(32(29,30)17-9-7-15(22)8-10-17)19(27)26-16(12-31-20(26)28)11-14-5-3-2-4-6-14/h2-10,13,16,18H,11-12H2,1H3/t13-,16+,18+/m1/s1
InChIKeyPJVDKJSUMRTEOS-SKDZVZGDSA-N
MW473.44 g/mol
LogP3.76
Rot. Bonds6

About (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 68833303) has the molecular formula C21H19F4NO5S and a molecular weight of 473.44 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID68833303
Molecular FormulaC21H19F4NO5S
Molecular Weight473.44 g/mol
Exact Mass473.09
IUPAC Name(4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H]([C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H19F4NO5S/c1-13(21(23,24)25)18(32(29,30)17-9-7-15(22)8-10-17)19(27)26-16(12-31-20(26)28)11-14-5-3-2-4-6-14/h2-10,13,16,18H,11-12H2,1H3/t13-,16+,18+/m1/s1
InChIKeyPJVDKJSUMRTEOS-SKDZVZGDSA-N
XLogP3.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one (CID 68833303) is (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one is C[C@H]([C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PJVDKJSUMRTEOS-SKDZVZGDSA-N. The full InChI is InChI=1S/C21H19F4NO5S/c1-13(21(23,24)25)18(32(29,30)17-9-7-15(22)8-10-17)19(27)26-16(12-31-20(26)28)11-14-5-3-2-4-6-14/h2-10,13,16,18H,11-12H2,1H3/t13-,16+,18+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 473.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68833303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).