2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde

C21H21F3N4O2 — CID 58559274

About 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde

2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde (PubChem CID 58559274) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde
• PubChem CID: 58559274
• Molecular Formula: C21H21F3N4O2
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.16
• IUPAC Name: 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde
• SMILES: Cn1nc(-c2nc(-c3ccc(CC=O)c(C(F)(F)F)c3)no2)c2c1CC(C)(C)CC2
• InChI: InChI=1S/C21H21F3N4O2/c1-20(2)8-6-14-16(11-20)28(3)26-17(14)19-25-18(27-30-19)13-5-4-12(7-9-29)15(10-13)21(22,23)24/h4-5,9-10H,6-8,11H2,1-3H3
• InChIKey: DCFPSTMOGODBOT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 73.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde?

The IUPAC name of 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde (CID 58559274) is 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde.

What is the SMILES notation for 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde?

The canonical SMILES for 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde is Cn1nc(-c2nc(-c3ccc(CC=O)c(C(F)(F)F)c3)no2)c2c1CC(C)(C)CC2.

What is the InChIKey of 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde?

The InChIKey is DCFPSTMOGODBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-20(2)8-6-14-16(11-20)28(3)26-17(14)19-25-18(27-30-19)13-5-4-12(7-9-29)15(10-13)21(22,23)24/h4-5,9-10H,6-8,11H2,1-3H3.

What are the key properties of 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde?

2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde has a molecular weight of 418.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde is sourced from PubChem (CID 58559274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).