3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline

C28H31F3N4O2 — CID 167077870

About 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline

3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline (PubChem CID 167077870) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline.

Molecular Properties

• Compound Name: 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline
• PubChem CID: 167077870
• Molecular Formula: C28H31F3N4O2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.24
• IUPAC Name: 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline
• SMILES: FC(F)(F)C1(c2nc(C34CCC(CC3)C(CCNc3cccc(-c5cc(C6CC6)no5)c3)C4)no2)CC1
• InChI: InChI=1S/C28H31F3N4O2/c29-28(30,31)27(11-12-27)25-33-24(35-37-25)26-9-6-17(7-10-26)20(16-26)8-13-32-21-3-1-2-19(14-21)23-15-22(34-36-23)18-4-5-18/h1-3,14-15,17-18,20,32H,4-13,16H2
• InChIKey: UQPWNCRTMGUPDB-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline?

The IUPAC name of 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline (CID 167077870) is 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline.

What is the SMILES notation for 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline?

The canonical SMILES for 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline is FC(F)(F)C1(c2nc(C34CCC(CC3)C(CCNc3cccc(-c5cc(C6CC6)no5)c3)C4)no2)CC1.

What is the InChIKey of 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline?

The InChIKey is UQPWNCRTMGUPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c29-28(30,31)27(11-12-27)25-33-24(35-37-25)26-9-6-17(7-10-26)20(16-26)8-13-32-21-3-1-2-19(14-21)23-15-22(34-36-23)18-4-5-18/h1-3,14-15,17-18,20,32H,4-13,16H2.

What are the key properties of 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline?

3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline has a molecular weight of 512.58 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline is sourced from PubChem (CID 167077870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).