3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
6.5219 2.5271 -0.3477 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 0.6116 2.7195 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 -0.3558 -1.8159 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5491 1.6839 2.2099 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1517 2.8690 0.4307 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.4000 1.1005 0.2958 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -3.2269 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 3.1368 -0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7764 2.3640 -1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 -1.8255 0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6172 1.0400 0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 0.5968 -0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 -2.5287 0.2659 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3220 -1.5859 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 -3.6789 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2321 -0.3122 -2.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -1.3972 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 -0.9063 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -0.1599 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 0.1512 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 -0.7665 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 0.5803 -2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 -0.0377 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 -0.5286 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 -2.2404 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 -1.5859 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 -0.5851 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 -1.3346 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 0.7508 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 0.3959 -4.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 0.1865 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2641 1.5841 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5211 3.4780 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 -2.9795 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -3.3290 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 -4.3958 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 -4.2189 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 -1.3625 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0952 -0.0419 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 -1.0075 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9183 -1.9191 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 -1.0365 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 1.6324 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 0.3751 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 -2.4386 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0425 1.1058 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7018 -1.0399 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -0.4811 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -0.6369 -4.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 0.6388 -4.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 1.0526 -4.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 0.3275 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 3.5094 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 3.0276 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 4.4901 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 11 1 0 0 0 0
1 33 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 32 1 0 0 0 0
5 32 1 0 0 0 0
6 32 1 0 0 0 0
7 25 2 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 40 1 0 0 0 0
11 20 1 0 0 0 0
11 46 1 0 0 0 0
12 19 1 0 0 0 0
12 29 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 30 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
4.2 InChI
InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1
4.3 InChIKey
UKGJZDSUJSPAJL-YPUOHESYSA-N
4.4 Canonical SMILES
CCCC1=C(C=CC(=N1)C(F)(F)F)C=CC(=O)NC(C)C2=CC(=C(C(=C2)F)NS(=O)(=O)C)F
4.5 Isomeric SMILES
CCCC1=C(C=CC(=N1)C(F)(F)F)/C=C/C(=O)N[C@H](C)C2=CC(=C(C(=C2)F)NS(=O)(=O)C)F
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
