2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

C23H18F4N4O3 — CID 139349437

About 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 139349437) has the molecular formula C23H18F4N4O3 and a molecular weight of 474.41 g/mol. Its IUPAC name is 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
• PubChem CID: 139349437
• Molecular Formula: C23H18F4N4O3
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.13
• IUPAC Name: 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
• SMILES: Cn1cnnc1C(F)C1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C23H18F4N4O3/c1-30-12-28-29-20(30)19(24)22(10-34-11-22)14-3-2-4-15(7-14)31-8-17-16(21(31)33)5-13(9-32)6-18(17)23(25,26)27/h2-7,9,12,19H,8,10-11H2,1H3
• InChIKey: LJRBFFBNPUQFKB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	3.79
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-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

The IUPAC name of 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 139349437) is 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

What is the SMILES notation for 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

The canonical SMILES for 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is Cn1cnnc1C(F)C1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

The InChIKey is LJRBFFBNPUQFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3/c1-30-12-28-29-20(30)19(24)22(10-34-11-22)14-3-2-4-15(7-14)31-8-17-16(21(31)33)5-13(9-32)6-18(17)23(25,26)27/h2-7,9,12,19H,8,10-11H2,1H3.

What are the key properties of 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 474.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 139349437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).