Lotilaner

C₂₀H₁₄Cl₃F₆N₃O₃SCAS 1369852-71-0596.75 g/mol

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Alkyl halide Amide Aryl halide Oxime

Properties

Molecular formula: C₂₀H₁₄Cl₃F₆N₃O₃S
Molar mass: 596.75 g/mol
Exact mass: 594.9726 Da
logP: 6.85Crippen estimate
Polar surface area: 83.3 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 36 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

1369852-71-0

SMILES

Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(O)=NCC(F)(F)F

InChIKey

HDKWFBCPLKNOCK-SFHVURJKSA-N

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

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Names and synonyms

3 names

Credelio
2-Thiophenecarboxamide, 5-[(5S)-4,5-dihydro-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-3-isoxazolyl]-3-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-
5-[(5S)-4,5-Dihydro-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-3-isoxazolyl]-3-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-2-thiophenecarboxamide

Work with Lotilaner

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fluralaner864731-61-363 % similar Afoxolaner1093861-60-952 % similar Methyl (4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycinate864731-38-443 % similar 4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid864725-62-239 % similar Ethyl 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate864725-61-134 % similar Fluxametamide928783-29-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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