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

C19H17F3N2O3 — CID 122514292

IUPAC2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1/C=C/C(=O)NO
InChIInChI=1S/C19H17F3N2O3/c1-24(12-13-5-4-7-15(11-13)19(20,21)22)18(26)16-8-3-2-6-14(16)9-10-17(25)23-27/h2-11,27H,12H2,1H3,(H,23,25)/b10-9+
InChIKeyYVRDPKVHSUAIFT-MDZDMXLPSA-N
MW378.35 g/mol
LogP3.50
Rot. Bonds5

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

2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 122514292) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID122514292
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1/C=C/C(=O)NO
InChIInChI=1S/C19H17F3N2O3/c1-24(12-13-5-4-7-15(11-13)19(20,21)22)18(26)16-8-3-2-6-14(16)9-10-17(25)23-27/h2-11,27H,12H2,1H3,(H,23,25)/b10-9+
InChIKeyYVRDPKVHSUAIFT-MDZDMXLPSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 26241538
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 122513860
3-(difluoromethoxy)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 136577410
3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridazine-4-carboxamide
CID 29182024
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083
N-methyl-2,3-dioxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 51123670
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 146085025
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530
4-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119297081

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 122514292) is 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1/C=C/C(=O)NO.
What is the InChIKey of 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is YVRDPKVHSUAIFT-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-24(12-13-5-4-7-15(11-13)19(20,21)22)18(26)16-8-3-2-6-14(16)9-10-17(25)23-27/h2-11,27H,12H2,1H3,(H,23,25)/b10-9+.
What are the key properties of 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 378.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 122514292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).