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

C30H27F3N4O6 — CID 138602030

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

5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid (PubChem CID 138602030) has the molecular formula C30H27F3N4O6 and a molecular weight of 596.56 g/mol. Its IUPAC name is 5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 138602030
• Molecular Formula: C30H27F3N4O6
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.19
• IUPAC Name: 5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cncc(-c2noc(C34CCC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)(CC3)CC4)n2)c1
• InChI: InChI=1S/C30H27F3N4O6/c31-30(32,33)41-22-4-2-1-3-20(22)23-21(24(42-36-23)17-5-6-17)16-40-29-10-7-28(8-11-29,9-12-29)27-35-25(37-43-27)18-13-19(26(38)39)15-34-14-18/h1-4,13-15,17H,5-12,16H2,(H,38,39)
• InChIKey: WTNPWTUTRJHPAM-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 133.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid (CID 138602030) is 5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2noc(C34CCC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)(CC3)CC4)n2)c1.

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

The InChIKey is WTNPWTUTRJHPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O6/c31-30(32,33)41-22-4-2-1-3-20(22)23-21(24(42-36-23)17-5-6-17)16-40-29-10-7-28(8-11-29,9-12-29)27-35-25(37-43-27)18-13-19(26(38)39)15-34-14-18/h1-4,13-15,17H,5-12,16H2,(H,38,39).

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

5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid has a molecular weight of 596.56 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138602030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).