tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate

C41H65F3NO3PSi4 — CID 102528620

IUPACtris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC[Si](CC)(CC)[Si](OC(=O)C(C)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1)([Si](CC)(CC)CC)[Si](CC)(CC)CC
InChIInChI=1S/C41H65F3NO3PSi4/c1-11-50(12-2,13-3)53(51(14-4,15-5)16-6,52(17-7,18-8)19-9)48-40(46)34(10)39(35-30-32-36(33-31-35)41(42,43)44)45-49(47,37-26-22-20-23-27-37)38-28-24-21-25-29-38/h20-34,39H,11-19H2,1-10H3,(H,45,47)
InChIKeyFUZMIABYWIMPLT-UHFFFAOYSA-N
MW820.29 g/mol
LogP12.15
Rot. Bonds20

About tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate

tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 102528620) has the molecular formula C41H65F3NO3PSi4 and a molecular weight of 820.29 g/mol. Its IUPAC name is tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID102528620
Molecular FormulaC41H65F3NO3PSi4
Molecular Weight820.29 g/mol
Exact Mass819.37
IUPAC Nametris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC[Si](CC)(CC)[Si](OC(=O)C(C)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1)([Si](CC)(CC)CC)[Si](CC)(CC)CC
InChIInChI=1S/C41H65F3NO3PSi4/c1-11-50(12-2,13-3)53(51(14-4,15-5)16-6,52(17-7,18-8)19-9)48-40(46)34(10)39(35-30-32-36(33-31-35)41(42,43)44)45-49(47,37-26-22-20-23-27-37)38-28-24-21-25-29-38/h20-34,39H,11-19H2,1-10H3,(H,45,47)
InChIKeyFUZMIABYWIMPLT-UHFFFAOYSA-N
XLogP12.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.29
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 122369834
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
ethyl (2R)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 178178540
3-[benzyl(propan-2-yl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109031832
N'-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzohydrazide
CID 146167409
dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 152740064
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542
N'-ethyl-N'-[1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 169111183
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
3-amino-2-methyl-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119706895
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871

Frequently Asked Questions

What is the IUPAC name of tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate (CID 102528620) is tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate is CC[Si](CC)(CC)[Si](OC(=O)C(C)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1)([Si](CC)(CC)CC)[Si](CC)(CC)CC.
What is the InChIKey of tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is FUZMIABYWIMPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65F3NO3PSi4/c1-11-50(12-2,13-3)53(51(14-4,15-5)16-6,52(17-7,18-8)19-9)48-40(46)34(10)39(35-30-32-36(33-31-35)41(42,43)44)45-49(47,37-26-22-20-23-27-37)38-28-24-21-25-29-38/h20-34,39H,11-19H2,1-10H3,(H,45,47).
What are the key properties of tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate?
tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 820.29 g/mol, XLogP of 12.15, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 102528620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).