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

C39H45F3N2O7Si — CID 67321276

IUPAC(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]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)cc3)cc2)[C@@H](O)c2cc(CO[Si](C)(C)C(C)(C)C)on2)[C@H]1c1ccccc1
InChIInChI=1S/C39H45F3N2O7Si/c1-36(2,3)52(7,8)49-24-30-22-31(43-51-30)33(45)38(6,34(46)44-32(28-12-10-9-11-13-28)37(4,5)50-35(44)47)48-23-25-14-16-26(17-15-25)27-18-20-29(21-19-27)39(40,41)42/h9-22,32-33,45H,23-24H2,1-8H3/t32-,33-,38-/m0/s1
InChIKeyODEMIFUENQCQMZ-VRCSSVMSSA-N
MW738.88 g/mol
LogP9.39
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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 67321276) has the molecular formula C39H45F3N2O7Si and a molecular weight of 738.88 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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID67321276
Molecular FormulaC39H45F3N2O7Si
Molecular Weight738.88 g/mol
Exact Mass738.29
IUPAC Name(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]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)cc3)cc2)[C@@H](O)c2cc(CO[Si](C)(C)C(C)(C)C)on2)[C@H]1c1ccccc1
InChIInChI=1S/C39H45F3N2O7Si/c1-36(2,3)52(7,8)49-24-30-22-31(43-51-30)33(45)38(6,34(46)44-32(28-12-10-9-11-13-28)37(4,5)50-35(44)47)48-23-25-14-16-26(17-15-25)27-18-20-29(21-19-27)39(40,41)42/h9-22,32-33,45H,23-24H2,1-8H3/t32-,33-,38-/m0/s1
InChIKeyODEMIFUENQCQMZ-VRCSSVMSSA-N
XLogP9.39
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 67321276) is (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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)cc3)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-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is ODEMIFUENQCQMZ-VRCSSVMSSA-N. The full InChI is InChI=1S/C39H45F3N2O7Si/c1-36(2,3)52(7,8)49-24-30-22-31(43-51-30)33(45)38(6,34(46)44-32(28-12-10-9-11-13-28)37(4,5)50-35(44)47)48-23-25-14-16-26(17-15-25)27-18-20-29(21-19-27)39(40,41)42/h9-22,32-33,45H,23-24H2,1-8H3/t32-,33-,38-/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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 738.88 g/mol, XLogP of 9.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 67321276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).