2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate

C36H40FN3O5Si — CID 131745795

About 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate

2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate (PubChem CID 131745795) has the molecular formula C36H40FN3O5Si and a molecular weight of 641.82 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate
• PubChem CID: 131745795
• Molecular Formula: C36H40FN3O5Si
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.27
• IUPAC Name: 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCNC(=O)OCC[Si](C)(C)C)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12
• InChI: InChI=1S/C36H40FN3O5Si/c1-38-34(42)31-29-18-28(24-6-5-7-26(16-24)33(41)40-36-19-22(20-36)21-36)25(12-13-39-35(43)44-14-15-46(2,3)4)17-30(29)45-32(31)23-8-10-27(37)11-9-23/h5-11,16-18,22H,12-15,19-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: PXVAYJFHYOWLGG-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate?

The IUPAC name of 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate (CID 131745795) is 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate.

What is the SMILES notation for 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate?

The canonical SMILES for 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCNC(=O)OCC[Si](C)(C)C)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12.

What is the InChIKey of 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate?

The InChIKey is PXVAYJFHYOWLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O5Si/c1-38-34(42)31-29-18-28(24-6-5-7-26(16-24)33(41)40-36-19-22(20-36)21-36)25(12-13-39-35(43)44-14-15-46(2,3)4)17-30(29)45-32(31)23-8-10-27(37)11-9-23/h5-11,16-18,22H,12-15,19-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,41).

What are the key properties of 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate?

2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate has a molecular weight of 641.82 g/mol, XLogP of 7.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate is sourced from PubChem (CID 131745795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).