2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate

C33H40F3N5O4Si — CID 140712422

IUPAC2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate
SMILESCN(CCc1cccc(C(Nc2ccc(C#N)cc2)C(=O)N(C)Cc2cc(N)cc(F)c2OC(F)F)c1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C33H40F3N5O4Si/c1-40(33(43)44-15-16-46(3,4)5)14-13-22-7-6-8-24(17-22)29(39-27-11-9-23(20-37)10-12-27)31(42)41(2)21-25-18-26(38)19-28(34)30(25)45-32(35)36/h6-12,17-19,29,32,39H,13-16,21,38H2,1-5H3
InChIKeyZJILWCNWXKUMLL-UHFFFAOYSA-N
MW655.79 g/mol
LogP6.64
Rot. Bonds14

About 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate

2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate (PubChem CID 140712422) has the molecular formula C33H40F3N5O4Si and a molecular weight of 655.79 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate
PubChem CID140712422
Molecular FormulaC33H40F3N5O4Si
Molecular Weight655.79 g/mol
Exact Mass655.28
IUPAC Name2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate
SMILESCN(CCc1cccc(C(Nc2ccc(C#N)cc2)C(=O)N(C)Cc2cc(N)cc(F)c2OC(F)F)c1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C33H40F3N5O4Si/c1-40(33(43)44-15-16-46(3,4)5)14-13-22-7-6-8-24(17-22)29(39-27-11-9-23(20-37)10-12-27)31(42)41(2)21-25-18-26(38)19-28(34)30(25)45-32(35)36/h6-12,17-19,29,32,39H,13-16,21,38H2,1-5H3
InChIKeyZJILWCNWXKUMLL-UHFFFAOYSA-N
XLogP6.64
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
2-(3-cyanophenyl)-2-(4-fluoroanilino)acetamide
CID 61005173
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 60591675
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methyl-2-phenylacetamide
CID 104897437
3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile
CID 111121872
2-(3-cyanophenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 54892385
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[[3-(difluoromethoxy)phenyl]methyl]acetamide
CID 49336755
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide
CID 93371369
2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbenzamide
CID 60959792

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate (CID 140712422) is 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate is CN(CCc1cccc(C(Nc2ccc(C#N)cc2)C(=O)N(C)Cc2cc(N)cc(F)c2OC(F)F)c1)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate?
The InChIKey is ZJILWCNWXKUMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N5O4Si/c1-40(33(43)44-15-16-46(3,4)5)14-13-22-7-6-8-24(17-22)29(39-27-11-9-23(20-37)10-12-27)31(42)41(2)21-25-18-26(38)19-28(34)30(25)45-32(35)36/h6-12,17-19,29,32,39H,13-16,21,38H2,1-5H3.
What are the key properties of 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate?
2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate has a molecular weight of 655.79 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[2-[3-[2-[[5-amino-2-(difluoromethoxy)-3-fluorophenyl]methyl-methylamino]-1-(4-cyanoanilino)-2-oxoethyl]phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 140712422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).