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

C29H26F3N5O5 — CID 155040736

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

5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde (PubChem CID 155040736) has the molecular formula C29H26F3N5O5 and a molecular weight of 581.55 g/mol. Its IUPAC name is 5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde
• PubChem CID: 155040736
• Molecular Formula: C29H26F3N5O5
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.19
• IUPAC Name: 5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde
• SMILES: O=Cc1ccc(-c2nnc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)o2)cn1
• InChI: InChI=1S/C29H26F3N5O5/c30-29(31,32)41-24-4-2-1-3-22(24)25-23(26(42-36-25)16-5-6-16)15-39-21-11-19-9-10-20(12-21)37(19)28-35-34-27(40-28)17-7-8-18(14-38)33-13-17/h1-4,7-8,13-14,16,19-21H,5-6,9-12,15H2
• InChIKey: WQRIACVWIFPRNQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 116.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde (CID 155040736) is 5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde.

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

The canonical SMILES for 5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde is O=Cc1ccc(-c2nnc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)o2)cn1.

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

The InChIKey is WQRIACVWIFPRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O5/c30-29(31,32)41-24-4-2-1-3-22(24)25-23(26(42-36-25)16-5-6-16)15-39-21-11-19-9-10-20(12-21)37(19)28-35-34-27(40-28)17-7-8-18(14-38)33-13-17/h1-4,7-8,13-14,16,19-21H,5-6,9-12,15H2.

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

5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde has a molecular weight of 581.55 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 155040736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).