4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

C20H19F3N2O3 — CID 127040580

IUPAC4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCON(C)C(=O)/C=C/c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O3/c1-25(28-2)18(26)12-9-14-7-10-15(11-8-14)19(27)24-13-16-5-3-4-6-17(16)20(21,22)23/h3-12H,13H2,1-2H3,(H,24,27)/b12-9+
InChIKeyNKZYJXDKRJKKNX-FMIVXFBMSA-N
MW392.38 g/mol
LogP3.67
Rot. Bonds6

About 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 127040580) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID127040580
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCON(C)C(=O)/C=C/c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O3/c1-25(28-2)18(26)12-9-14-7-10-15(11-8-14)19(27)24-13-16-5-3-4-6-17(16)20(21,22)23/h3-12H,13H2,1-2H3,(H,24,27)/b12-9+
InChIKeyNKZYJXDKRJKKNX-FMIVXFBMSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 127040580) is 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is CON(C)C(=O)/C=C/c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is NKZYJXDKRJKKNX-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-25(28-2)18(26)12-9-14-7-10-15(11-8-14)19(27)24-13-16-5-3-4-6-17(16)20(21,22)23/h3-12H,13H2,1-2H3,(H,24,27)/b12-9+.
What are the key properties of 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 392.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 127040580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).