2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate

C24H29FN4O4Si — CID 59511840

IUPAC2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate
SMILESCOc1cc(OC)c(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c2)c1
InChIInChI=1S/C24H29FN4O4Si/c1-31-19-11-20(23(25)22(12-19)32-2)21(14-27)29-18-7-6-16(13-26)17(10-18)15-28-24(30)33-8-9-34(3,4)5/h6-7,10-12,21,29H,8-9,15H2,1-5H3,(H,28,30)
InChIKeyDAOLFLAKUXKWBC-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.96
Rot. Bonds10

About 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate

2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate (PubChem CID 59511840) has the molecular formula C24H29FN4O4Si and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate
PubChem CID59511840
Molecular FormulaC24H29FN4O4Si
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate
SMILESCOc1cc(OC)c(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c2)c1
InChIInChI=1S/C24H29FN4O4Si/c1-31-19-11-20(23(25)22(12-19)32-2)21(14-27)29-18-7-6-16(13-26)17(10-18)15-28-24(30)33-8-9-34(3,4)5/h6-7,10-12,21,29H,8-9,15H2,1-5H3,(H,28,30)
InChIKeyDAOLFLAKUXKWBC-UHFFFAOYSA-N
XLogP4.96
TPSA116.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
CID 25232417
tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
CID 25232419
(2-Cyano-5-{[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino}benzyl) carbamic Acid t-Butyl Ester
CID 25232592
methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511833
tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
CID 59511837
2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
CID 59511857
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59511922
2-(4-Cyanophenylamino)-2-(2-fluoro-5-methoxy-3-triisopropylsilanyloxyphenyl)thioacetamide
CID 59517061
4-{[Cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino}benzonitrile
CID 59517247
4-{[Cyano-(2-fluoro-5-methoxy-3-triisopropylsilanyloxyphenyl)methyl]amino}benzonitrile
CID 67504429
4-{[Cyano-(2-fluoro-5-methoxy-3-triisopropylsilanyloxyphenyl)methyl]amino}-2-fluorobenzonitrile
CID 67505491
methyl 2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 72311192

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate (CID 59511840) is 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate is COc1cc(OC)c(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c2)c1.
What is the InChIKey of 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate?
The InChIKey is DAOLFLAKUXKWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4Si/c1-31-19-11-20(23(25)22(12-19)32-2)21(14-27)29-18-7-6-16(13-26)17(10-18)15-28-24(30)33-8-9-34(3,4)5/h6-7,10-12,21,29H,8-9,15H2,1-5H3,(H,28,30).
What are the key properties of 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate?
2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate has a molecular weight of 484.60 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 59511840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).