N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C26H28ClF2NO5 — CID 167625384

About N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 167625384) has the molecular formula C26H28ClF2NO5 and a molecular weight of 507.96 g/mol. Its IUPAC name is N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• PubChem CID: 167625384
• Molecular Formula: C26H28ClF2NO5
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• SMILES: Cc1ccc(OCC(=O)NC23CCC(CC(=O)COc4ccc(Cl)c(F)c4)(CC2)C[C@@H]3O)cc1F
• InChI: InChI=1S/C26H28ClF2NO5/c1-16-2-3-18(10-21(16)28)35-15-24(33)30-26-8-6-25(7-9-26,13-23(26)32)12-17(31)14-34-19-4-5-20(27)22(29)11-19/h2-5,10-11,23,32H,6-9,12-15H2,1H3,(H,30,33)/t23-,25?,26?/m0/s1
• InChIKey: NAISKHUBEKTGJL-XPWZEYHZSA-N
• XLogP: 4.52
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The IUPAC name of N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 167625384) is N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

What is the SMILES notation for N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The canonical SMILES for N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC23CCC(CC(=O)COc4ccc(Cl)c(F)c4)(CC2)C[C@@H]3O)cc1F.

What is the InChIKey of N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The InChIKey is NAISKHUBEKTGJL-XPWZEYHZSA-N. The full InChI is InChI=1S/C26H28ClF2NO5/c1-16-2-3-18(10-21(16)28)35-15-24(33)30-26-8-6-25(7-9-26,13-23(26)32)12-17(31)14-34-19-4-5-20(27)22(29)11-19/h2-5,10-11,23,32H,6-9,12-15H2,1H3,(H,30,33)/t23-,25?,26?/m0/s1.

What are the key properties of N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 507.96 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 167625384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).