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Quilseconazole 1mg

CAT: 0628-A19305-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A19305-1Size:1 mg
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CAS Number
1340593-70-5

Chemical Information

Quilseconazole

an antifungal agent that inhibits lanosterol 14-alpha-demethylase; structure in first source

CAS Number1340593-70-5
PubChem CID91886002
IUPAC Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol
Molecular FormulaC22H14F7N5O2
Molecular Weight513.4
XLogP4.3
Topological Polar Surface Area86
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity727
SMILES
C1=CC(=CC=C1C2=CN=C(C=C2)C([C@](CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OC(F)(F)F
InChI
InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2/t20-/m0/s1
InChIKey
NCEHACHJIXJSPD-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Quilseconazole
CAS: 1340593-70-5
CID: 91886002
Formula: C22H14F7N5O2
MW: 513.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight513.4
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass513.10357184
Monoisotopic Mass513.10357184
Topological Polar Surface Area86 Ų
Heavy Atom Count36
Formal Charge0
Complexity727
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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