3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile

C26H37F3N2OSi — CID 134952004

IUPAC3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile
SMILESCC(C)[Si](C#CC[C@]1(CCC#N)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)(C(C)C)C(C)C
InChIInChI=1S/C26H37F3N2OSi/c1-20(2)33(21(3)4,22(5)6)17-11-15-25(14-10-16-30)19-31(24(32-25)26(27,28)29)18-23-12-8-7-9-13-23/h7-9,12-13,20-22,24H,10,14-15,18-19H2,1-6H3/t24-,25-/m1/s1
InChIKeyZTTQUUQDUJJZHQ-JWQCQUIFSA-N
MW478.68 g/mol
LogP7.06
Rot. Bonds8

About 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile

3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile (PubChem CID 134952004) has the molecular formula C26H37F3N2OSi and a molecular weight of 478.68 g/mol. Its IUPAC name is 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile
PubChem CID134952004
Molecular FormulaC26H37F3N2OSi
Molecular Weight478.68 g/mol
Exact Mass478.26
IUPAC Name3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile
SMILESCC(C)[Si](C#CC[C@]1(CCC#N)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)(C(C)C)C(C)C
InChIInChI=1S/C26H37F3N2OSi/c1-20(2)33(21(3)4,22(5)6)17-11-15-25(14-10-16-30)19-31(24(32-25)26(27,28)29)18-23-12-8-7-9-13-23/h7-9,12-13,20-22,24H,10,14-15,18-19H2,1-6H3/t24-,25-/m1/s1
InChIKeyZTTQUUQDUJJZHQ-JWQCQUIFSA-N
XLogP7.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)-3-benzyl-5-[3-(triisopropylsilyl)-2-propynyl]oxazolidine
CID 122219644
3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
CID 134952000
3-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
CID 134952002
3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
CID 134952003
[(3E)-3-[3-benzyl-2-(trifluoromethyl)-1,3-oxazolidin-5-ylidene]but-1-ynyl]-tri(propan-2-yl)silane
CID 162411823
5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane
CID 162412731
3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-en-2-yl-tri(propan-2-yl)silane
CID 122219645
2-(Trifluoromethyl)-3-[4-(trifluoromethyl)benzyl]-5-[3-(triisopropylsilyl)-2-propynyl]oxazolidine
CID 122219646

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile?
The IUPAC name of 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile (CID 134952004) is 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile?
The canonical SMILES for 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile is CC(C)[Si](C#CC[C@]1(CCC#N)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)(C(C)C)C(C)C.
What is the InChIKey of 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile?
The InChIKey is ZTTQUUQDUJJZHQ-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H37F3N2OSi/c1-20(2)33(21(3)4,22(5)6)17-11-15-25(14-10-16-30)19-31(24(32-25)26(27,28)29)18-23-12-8-7-9-13-23/h7-9,12-13,20-22,24H,10,14-15,18-19H2,1-6H3/t24-,25-/m1/s1.
What are the key properties of 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile?
3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile has a molecular weight of 478.68 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-3-benzyl-2-(trifluoromethyl)-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,3-oxazolidin-5-yl]propanenitrile is sourced from PubChem (CID 134952004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).