N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide

C36H56F3NO4Si — CID 175081577

IUPACN-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCCC(O)C(O)C(NC(=O)C(F)(F)F)C(OC(C)(C)C)[SiH](c1ccccc1)c1ccccc1
InChIInChI=1S/C36H56F3NO4Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-30(41)32(42)31(40-34(43)36(37,38)39)33(44-35(2,3)4)45(28-23-18-16-19-24-28)29-25-20-17-21-26-29/h16-21,23-26,30-33,41-42,45H,5-15,22,27H2,1-4H3,(H,40,43)
InChIKeyMVZWEWKONVQEMV-UHFFFAOYSA-N
MW651.93 g/mol
LogP6.61
Rot. Bonds21

About N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide

N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 175081577) has the molecular formula C36H56F3NO4Si and a molecular weight of 651.93 g/mol. Its IUPAC name is N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID175081577
Molecular FormulaC36H56F3NO4Si
Molecular Weight651.93 g/mol
Exact Mass651.39
IUPAC NameN-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCCC(O)C(O)C(NC(=O)C(F)(F)F)C(OC(C)(C)C)[SiH](c1ccccc1)c1ccccc1
InChIInChI=1S/C36H56F3NO4Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-30(41)32(42)31(40-34(43)36(37,38)39)33(44-35(2,3)4)45(28-23-18-16-19-24-28)29-25-20-17-21-26-29/h16-21,23-26,30-33,41-42,45H,5-15,22,27H2,1-4H3,(H,40,43)
InChIKeyMVZWEWKONVQEMV-UHFFFAOYSA-N
XLogP6.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.93
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide (CID 175081577) is N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCCCC(O)C(O)C(NC(=O)C(F)(F)F)C(OC(C)(C)C)[SiH](c1ccccc1)c1ccccc1.
What is the InChIKey of N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is MVZWEWKONVQEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56F3NO4Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-30(41)32(42)31(40-34(43)36(37,38)39)33(44-35(2,3)4)45(28-23-18-16-19-24-28)29-25-20-17-21-26-29/h16-21,23-26,30-33,41-42,45H,5-15,22,27H2,1-4H3,(H,40,43).
What are the key properties of N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide?
N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 651.93 g/mol, XLogP of 6.61, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-diphenylsilyl-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxy]octadecan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 175081577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).