3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C29H27F3N4O5 — CID 169274056

About 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169274056) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169274056
• Molecular Formula: C29H27F3N4O5
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.19
• IUPAC Name: 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2ccc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)no1
• InChI: InChI=1S/C29H27F3N4O5/c30-29(31,32)39-24-4-2-1-3-22(24)25-23(26(40-34-25)16-5-6-16)15-38-21-13-19-11-12-20(14-21)36(19)18-9-7-17(8-10-18)27-33-28(37)41-35-27/h1-4,7-10,16,19-21H,5-6,11-15H2,(H,33,35,37)
• InChIKey: BYAFZEYXTSSODB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 106.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 169274056) is 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)no1.

What is the InChIKey of 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is BYAFZEYXTSSODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O5/c30-29(31,32)39-24-4-2-1-3-22(24)25-23(26(40-34-25)16-5-6-16)15-38-21-13-19-11-12-20(14-21)36(19)18-9-7-17(8-10-18)27-33-28(37)41-35-27/h1-4,7-10,16,19-21H,5-6,11-15H2,(H,33,35,37).

What are the key properties of 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 568.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169274056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).