N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide

C26H27F5N2O5 — CID 155303010

About N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide

N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide (PubChem CID 155303010) has the molecular formula C26H27F5N2O5 and a molecular weight of 542.50 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
• PubChem CID: 155303010
• Molecular Formula: C26H27F5N2O5
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
• SMILES: Cc1cc(OCC(=O)NC23CCC(NC(=O)COc4ccc(C(F)(F)F)c(F)c4)(CC2)C[C@@H]3O)ccc1F
• InChI: InChI=1S/C26H27F5N2O5/c1-15-10-16(3-5-19(15)27)37-14-23(36)33-25-8-6-24(7-9-25,12-21(25)34)32-22(35)13-38-17-2-4-18(20(28)11-17)26(29,30)31/h2-5,10-11,21,34H,6-9,12-14H2,1H3,(H,32,35)(H,33,36)/t21-,24?,25?/m0/s1
• InChIKey: VWFPEWKKSXQAIF-ANYOXOOPSA-N
• XLogP: 3.80
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide (CID 155303010) is N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide.

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

The canonical SMILES for N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide is Cc1cc(OCC(=O)NC23CCC(NC(=O)COc4ccc(C(F)(F)F)c(F)c4)(CC2)C[C@@H]3O)ccc1F.

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

The InChIKey is VWFPEWKKSXQAIF-ANYOXOOPSA-N. The full InChI is InChI=1S/C26H27F5N2O5/c1-15-10-16(3-5-19(15)27)37-14-23(36)33-25-8-6-24(7-9-25,12-21(25)34)32-22(35)13-38-17-2-4-18(20(28)11-17)26(29,30)31/h2-5,10-11,21,34H,6-9,12-14H2,1H3,(H,32,35)(H,33,36)/t21-,24?,25?/m0/s1.

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

N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 542.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 155303010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).