(2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide

C22H23FN2O2Si — CID 69290664

IUPAC(2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide
SMILESCO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)cccc1C#C[Si](C)(C)C
InChIInChI=1S/C22H23FN2O2Si/c1-27-21(22(26)25-15-17-10-8-16(14-24)9-11-17)20-18(6-5-7-19(20)23)12-13-28(2,3)4/h5-11,21H,15H2,1-4H3,(H,25,26)/t21-/m0/s1
InChIKeyLJVOKMLBQDHGRV-NRFANRHFSA-N
MW394.52 g/mol
LogP3.93
Rot. Bonds5

About (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide

(2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide (PubChem CID 69290664) has the molecular formula C22H23FN2O2Si and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide
PubChem CID69290664
Molecular FormulaC22H23FN2O2Si
Molecular Weight394.52 g/mol
Exact Mass394.15
IUPAC Name(2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide
SMILESCO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)cccc1C#C[Si](C)(C)C
InChIInChI=1S/C22H23FN2O2Si/c1-27-21(22(26)25-15-17-10-8-16(14-24)9-11-17)20-18(6-5-7-19(20)23)12-13-28(2,3)4/h5-11,21H,15H2,1-4H3,(H,25,26)/t21-/m0/s1
InChIKeyLJVOKMLBQDHGRV-NRFANRHFSA-N
XLogP3.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide?
The IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide (CID 69290664) is (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide?
The canonical SMILES for (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide is CO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)cccc1C#C[Si](C)(C)C.
What is the InChIKey of (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide?
The InChIKey is LJVOKMLBQDHGRV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23FN2O2Si/c1-27-21(22(26)25-15-17-10-8-16(14-24)9-11-17)20-18(6-5-7-19(20)23)12-13-28(2,3)4/h5-11,21H,15H2,1-4H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide?
(2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide has a molecular weight of 394.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide is sourced from PubChem (CID 69290664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).