2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate

C29H29ClF3N3O4Si — CID 142789732

About 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate

2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate (PubChem CID 142789732) has the molecular formula C29H29ClF3N3O4Si and a molecular weight of 604.10 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate
• PubChem CID: 142789732
• Molecular Formula: C29H29ClF3N3O4Si
• Molecular Weight: 604.10 g/mol
• Exact Mass: 603.16
• IUPAC Name: 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate
• SMILES: COc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CC(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C29H29ClF3N3O4Si/c1-39-25-8-6-5-7-18(25)16-36-28(38)21-14-22(23-17-35-26(29(31,32)33)12-20(23)15-34)24(30)11-19(21)13-27(37)40-9-10-41(2,3)4/h5-8,11-12,14,17H,9-10,13,16H2,1-4H3,(H,36,38)
• InChIKey: SPVARAGAXXFYIM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.10
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate?

The IUPAC name of 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate (CID 142789732) is 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate?

The canonical SMILES for 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate is COc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CC(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate?

The InChIKey is SPVARAGAXXFYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N3O4Si/c1-39-25-8-6-5-7-18(25)16-36-28(38)21-14-22(23-17-35-26(29(31,32)33)12-20(23)15-34)24(30)11-19(21)13-27(37)40-9-10-41(2,3)4/h5-8,11-12,14,17H,9-10,13,16H2,1-4H3,(H,36,38).

What are the key properties of 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate?

2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate has a molecular weight of 604.10 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate is sourced from PubChem (CID 142789732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).