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Lotilaner 100mg

CAT: 0628-A18814-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A18814-100Size:100 mg
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CAS Number
1369852-71-0

Chemical Information

Lotilaner

Lotilaner is a member of the class of isoxazoles that is 4,5-dihydro-1,2-oxazole substituted by 4-methyl-5-({2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}carbamoyl)thiophen-2-yl, trifluoromethyl, and 3,4,5-trichlorophenyl groups at positions 3, 5 and 5, respectively (the 5S-stereoisomer). It is a gamma-aminobutyric acid (GABA)-gated chloride channel inhibitor selective for mites, approved for the treatment of Demodex blepharitis. It has a role as an ectoparasiticide, a GABA-gated chloride channel antagonist and an ophthalmology drug. It is a secondary carboxamide, a member of thiophenes, a trichlorobenzene, an organofluorine compound and a member of isoxazoles.

CAS Number1369852-71-0
PubChem CID76959255
IUPAC Name3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide
Molecular FormulaC20H14Cl3F6N3O3S
Molecular Weight596.8
XLogP6.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity868
SMILES
CC1=C(SC(=C1)C2=NO[C@@](C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F
InChI
InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1
InChIKey
HDKWFBCPLKNOCK-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of Lotilaner
CAS: 1369852-71-0
CID: 76959255
Formula: C20H14Cl3F6N3O3S
MW: 596.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.8
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass594.972565
Monoisotopic Mass594.972565
Topological Polar Surface Area108 Ų
Heavy Atom Count36
Formal Charge0
Complexity868
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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