3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-7.7980 -2.0581 1.6774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6618 0.6124 -1.8725 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.3083 -1.3729 -1.2857 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.7424 0.3313 -0.0066 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6196 2.4093 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 0.0344 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1973 -2.2930 -1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 0.7164 -0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8237 1.4820 -0.6067 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0688 -0.8788 0.9049 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8997 -3.1937 -0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 0.0652 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4873 -0.4204 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3470 0.2307 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5604 1.7165 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0493 -0.7512 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2889 2.1809 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4085 -1.2368 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 2.5533 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 1.1122 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1895 -1.4022 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 2.7855 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6055 1.3443 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 0.6781 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7742 -0.2172 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 1.3194 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 0.1453 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1252 -0.9157 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3899 1.3957 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1766 0.2789 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 -2.1665 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9356 -4.4854 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 0.8693 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 -0.9301 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 1.2942 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 3.0306 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 0.4577 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 1.9584 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1129 -2.0352 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 3.4383 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 0.8794 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 0.0689 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5216 2.2986 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9394 0.2869 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5377 -3.0375 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3050 -5.1717 -0.5034 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9670 -4.8453 -1.0701 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5676 -4.4143 -2.1004 H 1 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 24 2 0 0 0 0
7 31 2 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
9 38 1 0 0 0 0
10 28 2 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 45 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
13 25 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
M ISO 3 46 2 47 2 48 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide
4.2 InChI
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/i1D3
4.3 InChIKey
MLDQJTXFUGDVEO-FIBGUPNXSA-N
4.4 Canonical SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
4.5 Isomeric SMILES
[2H]C([2H])([2H])NC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)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)
