Lotilaner

C₂₀H₁₄Cl₃F₆N₃O₃SCAS 1369852-71-0596.75 g/mol

Open in Covalent MOL file

Alkyl halide Amide Aryl halide Oxime

Properties

Molecular formula: C₂₀H₁₄Cl₃F₆N₃O₃S
Molar mass: 596.75 g/mol
Exact mass: 594.9726 Da
logP: 6.01Crippen estimate
Polar surface area: 79.8 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

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

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.21 (s, 2H), 7.10 (s, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 4.60 (qd, J = 5.0 Hz, J(H,F) = 9.0 Hz, 2H), 4.04 (d, J = 5.0 Hz, 2H), 3.51 (s, 2H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.1, 166.8, 156.0, 140.8 (q, J(C,F) = 3.8 Hz), 136.1, 135.4, 134.7, 134.3, 131.3, 126.1, 125.8, 125.5 (q, J(C,F) = 272.0 Hz), 125.5 (q, J(C,F) = 272.0 Hz), 105.1 (q, J(C,F) = 29.0 Hz), 51.3 (q, J(C,F) = 29.0 Hz), 48.1 (q, J(C,F) = 3.0 Hz), 44.7, 19.8.

[M + H]+

[M + H]+ Calcd for C20H15Cl3F6N3O3S 595.9798

[M + Na]+

[M + Na]+ Calcd for C20H14Cl3F6N3NaO3S 617.9618

[M − H]−

[M − H]− Calcd for C20H13Cl3F6N3O3S 593.9653

Elemental analysis

Anal. Calcd for C20H14Cl3F6N3O3S: C, 40.25; H, 2.36; N, 7.04; S, 5.37.

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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