N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C18H20F4N4O2 — CID 123606311

IUPACN-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC=CC(CN(CC)CC)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C18H20F4N4O2/c1-4-12(10-26(5-2)6-3)23-16(27)13-8-7-11(9-14(13)19)15-24-17(28-25-15)18(20,21)22/h4,7-9,12H,1,5-6,10H2,2-3H3,(H,23,27)
InChIKeyVLMCDXRGKGZRIQ-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.52
Rot. Bonds8

About N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 123606311) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID123606311
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC NameN-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC=CC(CN(CC)CC)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C18H20F4N4O2/c1-4-12(10-26(5-2)6-3)23-16(27)13-8-7-11(9-14(13)19)15-24-17(28-25-15)18(20,21)22/h4,7-9,12H,1,5-6,10H2,2-3H3,(H,23,27)
InChIKeyVLMCDXRGKGZRIQ-UHFFFAOYSA-N
XLogP3.52
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230843
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
N-[1-(ethoxyamino)propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138668507
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230814
N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230915
2-fluoro-N-(2-methylprop-2-enyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876065
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683
2-fluoro-N-methyl-N-(2-methylpropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489873
N-[1-(diethylamino)-3-methylbutan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230858
2-fluoro-N-[2-(methoxyamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876041
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489766
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 178047398

Frequently Asked Questions

What is the IUPAC name of N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 123606311) is N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C=CC(CN(CC)CC)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F.
What is the InChIKey of N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is VLMCDXRGKGZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-4-12(10-26(5-2)6-3)23-16(27)13-8-7-11(9-14(13)19)15-24-17(28-25-15)18(20,21)22/h4,7-9,12H,1,5-6,10H2,2-3H3,(H,23,27).
What are the key properties of N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 400.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 123606311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).