N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C16H16ClF3N4O3 — CID 138667709

IUPACN-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)NOC/C=C\Cl
InChIInChI=1S/C16H16ClF3N4O3/c1-10(23-26-8-2-7-17)9-21-14(25)12-5-3-11(4-6-12)13-22-15(27-24-13)16(18,19)20/h2-7,10,23H,8-9H2,1H3,(H,21,25)/b7-2-
InChIKeyXZXTZPZFELIPIN-UQCOIBPSSA-N
MW404.78 g/mol
LogP3.15
Rot. Bonds8

About N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 138667709) has the molecular formula C16H16ClF3N4O3 and a molecular weight of 404.78 g/mol. Its IUPAC name is N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID138667709
Molecular FormulaC16H16ClF3N4O3
Molecular Weight404.78 g/mol
Exact Mass404.09
IUPAC NameN-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)NOC/C=C\Cl
InChIInChI=1S/C16H16ClF3N4O3/c1-10(23-26-8-2-7-17)9-21-14(25)12-5-3-11(4-6-12)13-22-15(27-24-13)16(18,19)20/h2-7,10,23H,8-9H2,1H3,(H,21,25)/b7-2-
InChIKeyXZXTZPZFELIPIN-UQCOIBPSSA-N
XLogP3.15
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-fluoro-N-[2-(methoxyamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876041
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid
CID 138669567
N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629767
N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86812997
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
N-[(Z)-methoxyiminomethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 159324725
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 138667709) is N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CC(CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)NOC/C=C\Cl.
What is the InChIKey of N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is XZXTZPZFELIPIN-UQCOIBPSSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3/c1-10(23-26-8-2-7-17)9-21-14(25)12-5-3-11(4-6-12)13-22-15(27-24-13)16(18,19)20/h2-7,10,23H,8-9H2,1H3,(H,21,25)/b7-2-.
What are the key properties of N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 404.78 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 138667709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).