methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate

C23H20F3N3O5 — CID 55915470

About methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate

methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate (PubChem CID 55915470) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate
• PubChem CID: 55915470
• Molecular Formula: C23H20F3N3O5
• Molecular Weight: 475.42 g/mol
• Exact Mass: 475.14
• IUPAC Name: methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)c(C)c1
• InChI: InChI=1S/C23H20F3N3O5/c1-13-10-15(34-12-20(31)33-3)8-9-17(13)27-22(32)21-19(30)11-14(2)29(28-21)18-7-5-4-6-16(18)23(24,25)26/h4-11H,12H2,1-3H3,(H,27,32)
• InChIKey: HVAZICMHZOOPQQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate?

The IUPAC name of methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate (CID 55915470) is methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate.

What is the SMILES notation for methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate?

The canonical SMILES for methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)c(C)c1.

What is the InChIKey of methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate?

The InChIKey is HVAZICMHZOOPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-13-10-15(34-12-20(31)33-3)8-9-17(13)27-22(32)21-19(30)11-14(2)29(28-21)18-7-5-4-6-16(18)23(24,25)26/h4-11H,12H2,1-3H3,(H,27,32).

What are the key properties of methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate?

methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate has a molecular weight of 475.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 55915470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).