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Fungicide5

CAT: 0804-HY-139851-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-139851-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Fungicide5 is a fungicide candidate targeting succinate dehydrogenase (Ki = 0.095 μM) .
CAS Number
2344721-61-3
UNSPSC
12352005
Hazard Statement
H302-H315-H319
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/fungicide5.html
Solubility
10 mM in DMSO
Smiles
FC(F)(F)C1=CC(C(F)(F)F)=C(OC2=CC=CC=C2NC(C3=C([H])N(C)N=C3C(F)F)=O)C=C1
Molecular Formula
C20H13F8N3O2
Molecular Weight
479.32
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]Li H, et al. Discovery of a Fungicide Candidate Targeting Succinate Dehydrogenase via Computational Substitution Optimization. J Agric Food Chem. 2021 Nov 10;69 (44) :13227-13234.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Fungicide5

Fenopyramid is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid with the amino group of 2-[2,4-bis(trifluoromethyl)phenoxy]aniline. It is a fungicide developed by Shandong United Pesticide Industry Co. that demonstrates effective control against soybean rust, corn rust, and wheat powdery mildew. It has a role as a fungicide and an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. It is a secondary carboxamide, an aromatic ether, an organofluorine compound, a pyrazole pesticide and a member of (trifluoromethyl)benzenes.

CAS Number2344721-61-3
PubChem CID148717219
IUPAC NameN-[2-[2,4-bis(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
Molecular FormulaC20H13F8N3O2
Molecular Weight479.3
XLogP5
Topological Polar Surface Area56.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity675
SMILES
CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2OC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H13F8N3O2/c1-31-9-11(16(30-31)17(21)22)18(32)29-13-4-2-3-5-15(13)33-14-7-6-10(19(23,24)25)8-12(14)20(26,27)28/h2-9,17H,1H3,(H,29,32)
InChIKey
NYJBDYAABVMJOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fungicide5
CAS: 2344721-61-3
CID: 148717219
Formula: C20H13F8N3O2
MW: 479.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.3
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass479.08800196
Monoisotopic Mass479.08800196
Topological Polar Surface Area56.2 Ų
Heavy Atom Count33
Formal Charge0
Complexity675
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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