3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane

C27H42F3NOSi — CID 134952000

IUPAC3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
SMILESCC(C)C[C@@H]1[C@@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)O[C@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C27H42F3NOSi/c1-19(2)17-24-25(15-12-16-33(20(3)4,21(5)6)22(7)8)32-26(27(28,29)30)31(24)18-23-13-10-9-11-14-23/h9-11,13-14,19-22,24-26H,15,17-18H2,1-8H3/t24-,25-,26-/m1/s1
InChIKeyNVSXZLZSKSVYJG-TWJOJJKGSA-N
MW481.72 g/mol
LogP7.80
Rot. Bonds8

About 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane

3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane (PubChem CID 134952000) has the molecular formula C27H42F3NOSi and a molecular weight of 481.72 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
PubChem CID134952000
Molecular FormulaC27H42F3NOSi
Molecular Weight481.72 g/mol
Exact Mass481.30
IUPAC Name3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
SMILESCC(C)C[C@@H]1[C@@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)O[C@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C27H42F3NOSi/c1-19(2)17-24-25(15-12-16-33(20(3)4,21(5)6)22(7)8)32-26(27(28,29)30)31(24)18-23-13-10-9-11-14-23/h9-11,13-14,19-22,24-26H,15,17-18H2,1-8H3/t24-,25-,26-/m1/s1
InChIKeyNVSXZLZSKSVYJG-TWJOJJKGSA-N
XLogP7.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The IUPAC name of 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) is 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The canonical SMILES for 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane is CC(C)C[C@@H]1[C@@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)O[C@H](C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The InChIKey is NVSXZLZSKSVYJG-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H42F3NOSi/c1-19(2)17-24-25(15-12-16-33(20(3)4,21(5)6)22(7)8)32-26(27(28,29)30)31(24)18-23-13-10-9-11-14-23/h9-11,13-14,19-22,24-26H,15,17-18H2,1-8H3/t24-,25-,26-/m1/s1.
What are the key properties of 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?
3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane has a molecular weight of 481.72 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 134952000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).