5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid

C31H33F3N2O6 — CID 138602256

About 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid

5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid (PubChem CID 138602256) has the molecular formula C31H33F3N2O6 and a molecular weight of 586.61 g/mol. Its IUPAC name is 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid
• PubChem CID: 138602256
• Molecular Formula: C31H33F3N2O6
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.23
• IUPAC Name: 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid
• SMILES: CCOc1cc(OCC23CCC(OCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)(CC2)CC3)cnc1C(=O)O
• InChI: InChI=1S/C31H33F3N2O6/c1-2-39-24-15-20(16-35-26(24)28(37)38)40-18-29-9-12-30(13-10-29,14-11-29)41-17-22-25(36-42-27(22)19-7-8-19)21-5-3-4-6-23(21)31(32,33)34/h3-6,15-16,19H,2,7-14,17-18H2,1H3,(H,37,38)
• InChIKey: SFATYYDKFQXOFL-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid?

The IUPAC name of 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid (CID 138602256) is 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid?

The canonical SMILES for 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid is CCOc1cc(OCC23CCC(OCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)(CC2)CC3)cnc1C(=O)O.

What is the InChIKey of 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid?

The InChIKey is SFATYYDKFQXOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O6/c1-2-39-24-15-20(16-35-26(24)28(37)38)40-18-29-9-12-30(13-10-29,14-11-29)41-17-22-25(36-42-27(22)19-7-8-19)21-5-3-4-6-23(21)31(32,33)34/h3-6,15-16,19H,2,7-14,17-18H2,1H3,(H,37,38).

What are the key properties of 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid?

5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid has a molecular weight of 586.61 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-ethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 138602256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).