2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide

C23H23F3N4O3 — CID 174254645

About 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide

2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide (PubChem CID 174254645) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide.

Molecular Properties

• Compound Name: 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
• PubChem CID: 174254645
• Molecular Formula: C23H23F3N4O3
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.17
• IUPAC Name: 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
• SMILES: C/N=C(/CC1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1)NNC
• InChI: InChI=1S/C23H23F3N4O3/c1-27-20(29-28-2)9-22(12-33-13-22)15-4-3-5-16(8-15)30-10-18-17(21(30)32)6-14(11-31)7-19(18)23(24,25)26/h3-8,11,28H,9-10,12-13H2,1-2H3,(H,27,29)
• InChIKey: JXPUEWHOKXMKDV-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?

The IUPAC name of 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide (CID 174254645) is 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide.

What is the SMILES notation for 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?

The canonical SMILES for 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide is C/N=C(/CC1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1)NNC.

What is the InChIKey of 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?

The InChIKey is JXPUEWHOKXMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-27-20(29-28-2)9-22(12-33-13-22)15-4-3-5-16(8-15)30-10-18-17(21(30)32)6-14(11-31)7-19(18)23(24,25)26/h3-8,11,28H,9-10,12-13H2,1-2H3,(H,27,29).

What are the key properties of 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?

2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide has a molecular weight of 460.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide is sourced from PubChem (CID 174254645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).