(2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide

C17H20F4N2O4 — CID 142496576

IUPAC(2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide
SMILESCOC(CN(C)/C=C(\C(=O)CF)C(=O)NCc1c(F)cc(F)cc1F)OC
InChIInChI=1S/C17H20F4N2O4/c1-23(9-16(26-2)27-3)8-12(15(24)6-18)17(25)22-7-11-13(20)4-10(19)5-14(11)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,22,25)/b12-8+
InChIKeyXLVZSUPDXDLBKL-XYOKQWHBSA-N
MW392.35 g/mol
LogP1.69
Rot. Bonds10

About (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide

(2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide (PubChem CID 142496576) has the molecular formula C17H20F4N2O4 and a molecular weight of 392.35 g/mol. Its IUPAC name is (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name(2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide
PubChem CID142496576
Molecular FormulaC17H20F4N2O4
Molecular Weight392.35 g/mol
Exact Mass392.14
IUPAC Name(2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide
SMILESCOC(CN(C)/C=C(\C(=O)CF)C(=O)NCc1c(F)cc(F)cc1F)OC
InChIInChI=1S/C17H20F4N2O4/c1-23(9-16(26-2)27-3)8-12(15(24)6-18)17(25)22-7-11-13(20)4-10(19)5-14(11)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,22,25)/b12-8+
InChIKeyXLVZSUPDXDLBKL-XYOKQWHBSA-N
XLogP1.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide?
The IUPAC name of (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide (CID 142496576) is (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide.
What is the SMILES notation for (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide?
The canonical SMILES for (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide is COC(CN(C)/C=C(\C(=O)CF)C(=O)NCc1c(F)cc(F)cc1F)OC.
What is the InChIKey of (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide?
The InChIKey is XLVZSUPDXDLBKL-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H20F4N2O4/c1-23(9-16(26-2)27-3)8-12(15(24)6-18)17(25)22-7-11-13(20)4-10(19)5-14(11)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,22,25)/b12-8+.
What are the key properties of (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide?
(2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide has a molecular weight of 392.35 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2,2-dimethoxyethyl(methyl)amino]methylidene]-4-fluoro-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]butanamide is sourced from PubChem (CID 142496576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).