2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone

C22H24ClF3N4O4 — CID 32703213

About 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone

2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 32703213) has the molecular formula C22H24ClF3N4O4 and a molecular weight of 500.91 g/mol. Its IUPAC name is 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
• PubChem CID: 32703213
• Molecular Formula: C22H24ClF3N4O4
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.14
• IUPAC Name: 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
• SMILES: COc1cc(/C=N\Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCC(=O)N1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C22H24ClF3N4O4/c1-13-10-30(11-14(2)34-13)20(31)12-33-18-5-4-15(6-19(18)32-3)8-28-29-21-17(23)7-16(9-27-21)22(24,25)26/h4-9,13-14H,10-12H2,1-3H3,(H,27,29)/b28-8-/t13-,14+
• InChIKey: WXCOGAVJXUNRAV-MEKLLEJISA-N
• XLogP: 4.22
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone?

The IUPAC name of 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone (CID 32703213) is 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone.

What is the SMILES notation for 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone?

The canonical SMILES for 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone is COc1cc(/C=N\Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCC(=O)N1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone?

The InChIKey is WXCOGAVJXUNRAV-MEKLLEJISA-N. The full InChI is InChI=1S/C22H24ClF3N4O4/c1-13-10-30(11-14(2)34-13)20(31)12-33-18-5-4-15(6-19(18)32-3)8-28-29-21-17(23)7-16(9-27-21)22(24,25)26/h4-9,13-14H,10-12H2,1-3H3,(H,27,29)/b28-8-/t13-,14+.

What are the key properties of 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone?

2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 500.91 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 32703213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).