5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane

C26H36F3NOSi — CID 162412731

About 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane

5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane (PubChem CID 162412731) has the molecular formula C26H36F3NOSi and a molecular weight of 463.66 g/mol. Its IUPAC name is 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane
• PubChem CID: 162412731
• Molecular Formula: C26H36F3NOSi
• Molecular Weight: 463.66 g/mol
• Exact Mass: 463.25
• IUPAC Name: 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](C#CC#CC[C@]1(C)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)(C(C)C)C(C)C
• InChI: InChI=1S/C26H36F3NOSi/c1-20(2)32(21(3)4,22(5)6)17-13-9-12-16-25(7)19-30(24(31-25)26(27,28)29)18-23-14-10-8-11-15-23/h8,10-11,14-15,20-22,24H,16,18-19H2,1-7H3/t24-,25-/m1/s1
• InChIKey: NTAFEQHRWVKTIE-JWQCQUIFSA-N
• XLogP: 6.78
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.66
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane?

The IUPAC name of 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) is 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane?

The canonical SMILES for 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane is CC(C)[Si](C#CC#CC[C@]1(C)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)(C(C)C)C(C)C.

What is the InChIKey of 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane?

The InChIKey is NTAFEQHRWVKTIE-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H36F3NOSi/c1-20(2)32(21(3)4,22(5)6)17-13-9-12-16-25(7)19-30(24(31-25)26(27,28)29)18-23-14-10-8-11-15-23/h8,10-11,14-15,20-22,24H,16,18-19H2,1-7H3/t24-,25-/m1/s1.

What are the key properties of 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane?

5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane has a molecular weight of 463.66 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,5R)-3-benzyl-5-methyl-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]penta-1,3-diynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 162412731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).