2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide

C₂₂H₂₅ClFN₃O₆ — CID 155092923

About 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 155092923) has the molecular formula C₂₂H₂₅ClFN₃O₆ and a molecular weight of 481.91 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 155092923
• Molecular Formula: C₂₂H₂₅ClFN₃O₆
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.14
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: Cc1cc(OCC(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)C(O)C3)no1
• InChI: InChI=1S/C22H25ClFN3O6/c1-13-8-20(27-33-13)32-12-18(29)25-21-4-6-22(7-5-21,17(28)10-21)26-19(30)11-31-14-2-3-15(23)16(24)9-14/h2-3,8-9,17,28H,4-7,10-12H2,1H3,(H,25,29)(H,26,30)
• InChIKey: NBMBZOJUXQXHHI-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 122.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide (CID 155092923) is 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide is Cc1cc(OCC(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)C(O)C3)no1.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide?

The InChIKey is NBMBZOJUXQXHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O6/c1-13-8-20(27-33-13)32-12-18(29)25-21-4-6-22(7-5-21,17(28)10-21)26-19(30)11-31-14-2-3-15(23)16(24)9-14/h2-3,8-9,17,28H,4-7,10-12H2,1H3,(H,25,29)(H,26,30).

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 481.91 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 155092923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155092923 — identifiers, structure, computed properties (public domain)

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