methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate

C19H19F3N4O4 — CID 162729197

IUPACmethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cncc(C(F)(F)F)n1
InChIInChI=1S/C19H19F3N4O4/c1-11-6-5-7-13(17(26-29-4)18(27)28-3)14(11)10-30-25-12(2)15-8-23-9-16(24-15)19(20,21)22/h5-9H,10H2,1-4H3/b25-12+,26-17+
InChIKeyLAQYCWITCKXVRC-YFTOCEFPSA-N
MW424.38 g/mol
LogP3.27
Rot. Bonds7

About methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 162729197) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID162729197
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Namemethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cncc(C(F)(F)F)n1
InChIInChI=1S/C19H19F3N4O4/c1-11-6-5-7-13(17(26-29-4)18(27)28-3)14(11)10-30-25-12(2)15-8-23-9-16(24-15)19(20,21)22/h5-9H,10H2,1-4H3/b25-12+,26-17+
InChIKeyLAQYCWITCKXVRC-YFTOCEFPSA-N
XLogP3.27
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate (CID 162729197) is methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cncc(C(F)(F)F)n1.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is LAQYCWITCKXVRC-YFTOCEFPSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-11-6-5-7-13(17(26-29-4)18(27)28-3)14(11)10-30-25-12(2)15-8-23-9-16(24-15)19(20,21)22/h5-9H,10H2,1-4H3/b25-12+,26-17+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 424.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 162729197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).