N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C26H28F4N2O8S — CID 154698959

About N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 154698959) has the molecular formula C26H28F4N2O8S and a molecular weight of 604.58 g/mol. Its IUPAC name is N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
• PubChem CID: 154698959
• Molecular Formula: C26H28F4N2O8S
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.15
• IUPAC Name: N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
• SMILES: CS(=O)(=O)c1ccc(OCC(=O)NC23CCC(NC(=O)COc4ccc(OC(F)(F)F)cc4)(CC2)[C@H](O)C3)cc1F
• InChI: InChI=1S/C26H28F4N2O8S/c1-41(36,37)20-7-6-18(12-19(20)27)39-14-22(34)31-24-8-10-25(11-9-24,21(33)13-24)32-23(35)15-38-16-2-4-17(5-3-16)40-26(28,29)30/h2-7,12,21,33H,8-11,13-15H2,1H3,(H,31,34)(H,32,35)/t21-,24?,25?/m1/s1
• InChIKey: SIMJTTZGWJDIBX-BURHJUHKSA-N
• XLogP: 2.63
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?

The IUPAC name of N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 154698959) is N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

What is the SMILES notation for N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?

The canonical SMILES for N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is CS(=O)(=O)c1ccc(OCC(=O)NC23CCC(NC(=O)COc4ccc(OC(F)(F)F)cc4)(CC2)[C@H](O)C3)cc1F.

What is the InChIKey of N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?

The InChIKey is SIMJTTZGWJDIBX-BURHJUHKSA-N. The full InChI is InChI=1S/C26H28F4N2O8S/c1-41(36,37)20-7-6-18(12-19(20)27)39-14-22(34)31-24-8-10-25(11-9-24,21(33)13-24)32-23(35)15-38-16-2-4-17(5-3-16)40-26(28,29)30/h2-7,12,21,33H,8-11,13-15H2,1H3,(H,31,34)(H,32,35)/t21-,24?,25?/m1/s1.

What are the key properties of N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?

N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 604.58 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 154698959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).