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

C36H55F3INO3Si — CID 134834978

IUPACN-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](I)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C36H55F3INO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(42)33(40)31(41-34(43)36(37,38)39)28-44-45(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,42H,5-15,22,27-28H2,1-4H3,(H,41,43)/t31-,32+,33+/m0/s1
InChIKeyKEOAPJFVIFDALG-WIHCDAFUSA-N
MW761.82 g/mol
LogP8.87
Rot. Bonds21

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

N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 134834978) has the molecular formula C36H55F3INO3Si and a molecular weight of 761.82 g/mol. Its IUPAC name is N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID134834978
Molecular FormulaC36H55F3INO3Si
Molecular Weight761.82 g/mol
Exact Mass761.29
IUPAC NameN-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](I)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C36H55F3INO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(42)33(40)31(41-34(43)36(37,38)39)28-44-45(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,42H,5-15,22,27-28H2,1-4H3,(H,41,43)/t31-,32+,33+/m0/s1
InChIKeyKEOAPJFVIFDALG-WIHCDAFUSA-N
XLogP8.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.82
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
CID 53465805
N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide
CID 53465867
N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 134835094
1-O-tert-Butyldiphenylsilyl-2-N-trifluoroacetyl-phytosphingosine
CID 53465804
N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 90339229
N-[1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxypentan-2-yl]-2,2,2-trifluoroacetamide
CID 123983134
N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 142693411
N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxypentan-2-yl]-2,2,2-trifluoroacetamide
CID 148709292
N-[(3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 173696103
N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 173712296
N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 173723342
N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide
CID 175081577

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide (CID 134834978) is N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCCC[C@@H](O)[C@H](I)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KEOAPJFVIFDALG-WIHCDAFUSA-N. The full InChI is InChI=1S/C36H55F3INO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(42)33(40)31(41-34(43)36(37,38)39)28-44-45(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,42H,5-15,22,27-28H2,1-4H3,(H,41,43)/t31-,32+,33+/m0/s1.
What are the key properties of N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 761.82 g/mol, XLogP of 8.87, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134834978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).