(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C38H44F3N3O7Si — CID 67321841

IUPAC(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)[C@@H](O)c2cc(CO[Si](C)(C)C(C)(C)C)on2)[C@H]1c1ccccc1
InChIInChI=1S/C38H44F3N3O7Si/c1-35(2,3)52(7,8)49-23-28-20-30(43-51-28)32(45)37(6,33(46)44-31(26-12-10-9-11-13-26)36(4,5)50-34(44)47)48-22-24-14-16-25(17-15-24)29-19-18-27(21-42-29)38(39,40)41/h9-21,31-32,45H,22-23H2,1-8H3/t31-,32-,37-/m0/s1
InChIKeyAKLTYQNRNRWMPU-WXLVEAMESA-N
MW739.86 g/mol
LogP8.78
Rot. Bonds11

About (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 67321841) has the molecular formula C38H44F3N3O7Si and a molecular weight of 739.86 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID67321841
Molecular FormulaC38H44F3N3O7Si
Molecular Weight739.86 g/mol
Exact Mass739.29
IUPAC Name(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)[C@@H](O)c2cc(CO[Si](C)(C)C(C)(C)C)on2)[C@H]1c1ccccc1
InChIInChI=1S/C38H44F3N3O7Si/c1-35(2,3)52(7,8)49-23-28-20-30(43-51-28)32(45)37(6,33(46)44-31(26-12-10-9-11-13-26)36(4,5)50-34(44)47)48-22-24-14-16-25(17-15-24)29-19-18-27(21-42-29)38(39,40)41/h9-21,31-32,45H,22-23H2,1-8H3/t31-,32-,37-/m0/s1
InChIKeyAKLTYQNRNRWMPU-WXLVEAMESA-N
XLogP8.78
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.86
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 67321841) is (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)[C@@H](O)c2cc(CO[Si](C)(C)C(C)(C)C)on2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is AKLTYQNRNRWMPU-WXLVEAMESA-N. The full InChI is InChI=1S/C38H44F3N3O7Si/c1-35(2,3)52(7,8)49-23-28-20-30(43-51-28)32(45)37(6,33(46)44-31(26-12-10-9-11-13-26)36(4,5)50-34(44)47)48-22-24-14-16-25(17-15-24)29-19-18-27(21-42-29)38(39,40)41/h9-21,31-32,45H,22-23H2,1-8H3/t31-,32-,37-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 739.86 g/mol, XLogP of 8.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 67321841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).