[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate

C20H20F3N3O3 — CID 155754137

IUPAC[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate
SMILESCO/N=C(/O/N=C(\C)c1cccc(C(F)(F)F)c1)c1c(C)cccc1NC(C)=O
InChIInChI=1S/C20H20F3N3O3/c1-12-7-5-10-17(24-14(3)27)18(12)19(26-28-4)29-25-13(2)15-8-6-9-16(11-15)20(21,22)23/h5-11H,1-4H3,(H,24,27)/b25-13+,26-19+
InChIKeyILIYPBQUVNADNV-OXSKGNKOSA-N
MW407.39 g/mol
LogP4.72
Rot. Bonds5

About [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate

[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate (PubChem CID 155754137) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate.

Molecular Properties

Compound Name[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate
PubChem CID155754137
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate
SMILESCO/N=C(/O/N=C(\C)c1cccc(C(F)(F)F)c1)c1c(C)cccc1NC(C)=O
InChIInChI=1S/C20H20F3N3O3/c1-12-7-5-10-17(24-14(3)27)18(12)19(26-28-4)29-25-13(2)15-8-6-9-16(11-15)20(21,22)23/h5-11H,1-4H3,(H,24,27)/b25-13+,26-19+
InChIKeyILIYPBQUVNADNV-OXSKGNKOSA-N
XLogP4.72
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate?
The IUPAC name of [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate (CID 155754137) is [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate.
What is the SMILES notation for [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate?
The canonical SMILES for [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate is CO/N=C(/O/N=C(\C)c1cccc(C(F)(F)F)c1)c1c(C)cccc1NC(C)=O.
What is the InChIKey of [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate?
The InChIKey is ILIYPBQUVNADNV-OXSKGNKOSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-12-7-5-10-17(24-14(3)27)18(12)19(26-28-4)29-25-13(2)15-8-6-9-16(11-15)20(21,22)23/h5-11H,1-4H3,(H,24,27)/b25-13+,26-19+.
What are the key properties of [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate?
[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate has a molecular weight of 407.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino] (1E)-2-acetamido-N-methoxy-6-methylbenzenecarboximidate is sourced from PubChem (CID 155754137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).