N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide

C36H56F3NO3Si — CID 142693411

About N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 142693411) has the molecular formula C36H56F3NO3Si and a molecular weight of 635.93 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 142693411
• Molecular Formula: C36H56F3NO3Si
• Molecular Weight: 635.93 g/mol
• Exact Mass: 635.40
• IUPAC Name: N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C36H56F3NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(41)33(42)31(40-34(43)36(37,38)39)28-44(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,41-42H,5-15,22,27-28H2,1-4H3,(H,40,43)/t31-,32-,33+/m1/s1
• InChIKey: XCODKCOLWUIZCJ-SLGZMBILSA-N
• XLogP: 7.91
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.93
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide (CID 142693411) is N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F.

What is the InChIKey of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is XCODKCOLWUIZCJ-SLGZMBILSA-N. The full InChI is InChI=1S/C36H56F3NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(41)33(42)31(40-34(43)36(37,38)39)28-44(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,41-42H,5-15,22,27-28H2,1-4H3,(H,40,43)/t31-,32-,33+/m1/s1.

What are the key properties of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide?

N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 635.93 g/mol, XLogP of 7.91, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142693411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).