(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide

C25H30F4N2O3Si — CID 11511818

IUPAC(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide
SMILESCN(C(=O)[C@](C)(COc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H30F4N2O3Si/c1-23(2,3)35(6,7)34-24(4,16-33-20-12-9-18(26)10-13-20)22(32)31(5)19-11-8-17(15-30)21(14-19)25(27,28)29/h8-14H,16H2,1-7H3/t24-/m0/s1
InChIKeyLYGQGKGLGUSVFA-DEOSSOPVSA-N
MW510.60 g/mol
LogP6.54
Rot. Bonds7

About (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide (PubChem CID 11511818) has the molecular formula C25H30F4N2O3Si and a molecular weight of 510.60 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide
PubChem CID11511818
Molecular FormulaC25H30F4N2O3Si
Molecular Weight510.60 g/mol
Exact Mass510.20
IUPAC Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide
SMILESCN(C(=O)[C@](C)(COc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H30F4N2O3Si/c1-23(2,3)35(6,7)34-24(4,16-33-20-12-9-18(26)10-13-20)22(32)31(5)19-11-8-17(15-30)21(14-19)25(27,28)29/h8-14H,16H2,1-7H3/t24-/m0/s1
InChIKeyLYGQGKGLGUSVFA-DEOSSOPVSA-N
XLogP6.54
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 141070134
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide
CID 141438767
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide
CID 135213497
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-oxopropanamide
CID 143610755
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
2-[4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
CID 91408087
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-2,2,3,4-tetramethylpentanamide
CID 162550769
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 11668012
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide?
The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide (CID 11511818) is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide?
The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide is CN(C(=O)[C@](C)(COc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide?
The InChIKey is LYGQGKGLGUSVFA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30F4N2O3Si/c1-23(2,3)35(6,7)34-24(4,16-33-20-12-9-18(26)10-13-20)22(32)31(5)19-11-8-17(15-30)21(14-19)25(27,28)29/h8-14H,16H2,1-7H3/t24-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide?
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide has a molecular weight of 510.60 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide is sourced from PubChem (CID 11511818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).