4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde

C25H24F3N5O4 — CID 91146873

About 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde

4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde (PubChem CID 91146873) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde
• PubChem CID: 91146873
• Molecular Formula: C25H24F3N5O4
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.18
• IUPAC Name: 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde
• SMILES: Cc1cc(-c2nc(CN3CCN(C=O)CC3)no2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
• InChI: InChI=1S/C25H24F3N5O4/c1-16-10-18(23-29-21(30-37-23)14-31-6-8-32(15-34)9-7-31)11-19-13-33(24(35)22(16)19)12-17-2-4-20(5-3-17)36-25(26,27)28/h2-5,10-11,13,15,35H,6-9,12,14H2,1H3
• InChIKey: NAFGCEAZYQPNEE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 96.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde (CID 91146873) is 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde is Cc1cc(-c2nc(CN3CCN(C=O)CC3)no2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.

What is the InChIKey of 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde?

The InChIKey is NAFGCEAZYQPNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-16-10-18(23-29-21(30-37-23)14-31-6-8-32(15-34)9-7-31)11-19-13-33(24(35)22(16)19)12-17-2-4-20(5-3-17)36-25(26,27)28/h2-5,10-11,13,15,35H,6-9,12,14H2,1H3.

What are the key properties of 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde?

4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde has a molecular weight of 515.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 91146873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).