N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C18H19F3N4O3 — CID 138629767

IUPACN-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)=CCO/N=C(\C)CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H19F3N4O3/c1-11(2)8-9-27-24-12(3)10-22-16(26)14-6-4-13(5-7-14)15-23-17(28-25-15)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,26)/b24-12+
InChIKeyZBVATGMEMRAQLK-WYMPLXKRSA-N
MW396.37 g/mol
LogP3.84
Rot. Bonds7

About N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 138629767) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID138629767
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC NameN-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)=CCO/N=C(\C)CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H19F3N4O3/c1-11(2)8-9-27-24-12(3)10-22-16(26)14-6-4-13(5-7-14)15-23-17(28-25-15)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,26)/b24-12+
InChIKeyZBVATGMEMRAQLK-WYMPLXKRSA-N
XLogP3.84
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2Z)-2-propan-2-yloxyiminoethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629876
N-[(Z)-methoxyiminomethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 159324725
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886
N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138667709
3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
CID 120531759
N-[(1E)-1-(2-fluoroethoxyimino)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629849
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 172888626
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 138629767) is N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CC(C)=CCO/N=C(\C)CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is ZBVATGMEMRAQLK-WYMPLXKRSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-11(2)8-9-27-24-12(3)10-22-16(26)14-6-4-13(5-7-14)15-23-17(28-25-15)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,26)/b24-12+.
What are the key properties of N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 396.37 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 138629767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).