2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide

C20H17F6N3O3 — CID 1472090

IUPAC2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
SMILESCON(C)C=C(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F6N3O3/c1-29(32-2)11-16(17(30)27-14-7-3-12(4-8-14)19(21,22)23)18(31)28-15-9-5-13(6-10-15)20(24,25)26/h3-11H,1-2H3,(H,27,30)(H,28,31)
InChIKeyIMKGXPPLIVQNEM-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.68
Rot. Bonds6

About 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide

2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide (PubChem CID 1472090) has the molecular formula C20H17F6N3O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
PubChem CID1472090
Molecular FormulaC20H17F6N3O3
Molecular Weight461.36 g/mol
Exact Mass461.12
IUPAC Name2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
SMILESCON(C)C=C(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F6N3O3/c1-29(32-2)11-16(17(30)27-14-7-3-12(4-8-14)19(21,22)23)18(31)28-15-9-5-13(6-10-15)20(24,25)26/h3-11H,1-2H3,(H,27,30)(H,28,31)
InChIKeyIMKGXPPLIVQNEM-UHFFFAOYSA-N
XLogP4.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide (CID 1472090) is 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide is CON(C)C=C(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is IMKGXPPLIVQNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O3/c1-29(32-2)11-16(17(30)27-14-7-3-12(4-8-14)19(21,22)23)18(31)28-15-9-5-13(6-10-15)20(24,25)26/h3-11H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide?
2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 461.36 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methoxy(methyl)amino]methylidene]-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 1472090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).