2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid

C26H25F3N2O6S — CID 138601960

About 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138601960) has the molecular formula C26H25F3N2O6S and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 138601960
• Molecular Formula: C26H25F3N2O6S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.14
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(C23CCC(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)(CC2)CO3)n1
• InChI: InChI=1S/C26H25F3N2O6S/c27-26(28,29)36-19-4-2-1-3-16(19)20-17(21(37-31-20)15-5-6-15)11-34-13-24-7-9-25(10-8-24,35-14-24)23-30-18(12-38-23)22(32)33/h1-4,12,15H,5-11,13-14H2,(H,32,33)
• InChIKey: ZNYYFNOKZWCJII-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid (CID 138601960) is 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C23CCC(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)(CC2)CO3)n1.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZNYYFNOKZWCJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O6S/c27-26(28,29)36-19-4-2-1-3-16(19)20-17(21(37-31-20)15-5-6-15)11-34-13-24-7-9-25(10-8-24,35-14-24)23-30-18(12-38-23)22(32)33/h1-4,12,15H,5-11,13-14H2,(H,32,33).

What are the key properties of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 550.56 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138601960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).