3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide

C26H45BFNO4S — CID 174116296

About 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide

3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 174116296) has the molecular formula C26H45BFNO4S and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide
• PubChem CID: 174116296
• Molecular Formula: C26H45BFNO4S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.31
• IUPAC Name: 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide
• SMILES: CC(C)(C)CC(C)(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1OCCS(C)(C)C
• InChI: InChI=1S/C26H45BFNO4S/c1-23(2,3)17-24(4,5)29-22(30)19-15-18(27-32-25(6,7)26(8,9)33-27)16-20(28)21(19)31-13-14-34(10,11)12/h15-16H,13-14,17H2,1-12H3,(H,29,30)
• InChIKey: OPIYMNOJYAICRC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide?

The IUPAC name of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide (CID 174116296) is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide.

What is the SMILES notation for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide?

The canonical SMILES for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide is CC(C)(C)CC(C)(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1OCCS(C)(C)C.

What is the InChIKey of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide?

The InChIKey is OPIYMNOJYAICRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45BFNO4S/c1-23(2,3)17-24(4,5)29-22(30)19-15-18(27-32-25(6,7)26(8,9)33-27)16-20(28)21(19)31-13-14-34(10,11)12/h15-16H,13-14,17H2,1-12H3,(H,29,30).

What are the key properties of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide?

3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 497.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 174116296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).