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

C31H30F3N3O6 — CID 138601944

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

4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 138601944) has the molecular formula C31H30F3N3O6 and a molecular weight of 597.59 g/mol. Its IUPAC name is 4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 138601944
• Molecular Formula: C31H30F3N3O6
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.21
• IUPAC Name: 4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COC12CCC(c3nc(-c4ccc(C(=O)O)cc4)no3)(CC1)CC2
• InChI: InChI=1S/C31H30F3N3O6/c1-18(2)25-22(24(36-42-25)21-5-3-4-6-23(21)41-31(32,33)34)17-40-30-14-11-29(12-15-30,13-16-30)28-35-26(37-43-28)19-7-9-20(10-8-19)27(38)39/h3-10,18H,11-17H2,1-2H3,(H,38,39)
• InChIKey: SIFRMFSRTSVHJF-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 120.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 138601944) is 4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid is CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COC12CCC(c3nc(-c4ccc(C(=O)O)cc4)no3)(CC1)CC2.

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

The InChIKey is SIFRMFSRTSVHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O6/c1-18(2)25-22(24(36-42-25)21-5-3-4-6-23(21)41-31(32,33)34)17-40-30-14-11-29(12-15-30,13-16-30)28-35-26(37-43-28)19-7-9-20(10-8-19)27(38)39/h3-10,18H,11-17H2,1-2H3,(H,38,39).

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

4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 597.59 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 138601944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).