3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
3.0154 -0.8135 -1.8343 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 1.5067 0.0163 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0912 3.1900 -0.8324 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 2.8687 1.3182 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 3.3937 0.3027 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 1.6413 1.1467 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 -0.8851 -1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 -1.3108 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 2.0421 0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 -1.1230 0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2505 -2.2037 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -3.0211 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -0.7107 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 0.0087 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 -0.0737 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 1.3763 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 -2.8411 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -2.6177 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -0.6537 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5213 1.2977 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 -1.1678 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0818 -1.7740 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 2.2183 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 -0.8129 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 2.0533 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 -1.5880 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 -2.5335 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -2.4776 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -4.0834 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3810 -3.2082 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6641 -1.8416 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 -3.5054 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 -3.0104 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 -3.1621 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 -1.5693 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0980 -0.2302 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 -1.8485 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 -2.8531 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8422 -1.6408 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 1.9447 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3404 -2.6305 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 -1.5634 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 -1.0981 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 25 1 0 0 0 0
6 25 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 24 2 0 0 0 0
9 16 2 0 0 0 0
9 20 1 0 0 0 0
10 19 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 24 1 0 0 0 0
16 23 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
4.2 InChI
InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3
4.3 InChIKey
YIJZJEYQBAAWRJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2
4.5 Isomeric SMILES
-
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)
