3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
5.7273 -2.9737 -0.2484 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 -2.7379 -0.2006 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 5.0493 0.0181 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 4.0652 0.0520 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6687 3.2977 1.2824 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9932 -1.4668 -1.1330 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2960 0.0677 0.3696 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7193 0.6273 -1.6510 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 0.9111 2.3619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 1.6854 -0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9068 -2.7491 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8810 -3.2620 1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 -0.4337 1.4258 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0497 -0.4958 0.7570 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0600 0.7339 0.5476 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -0.1377 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -1.3824 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 0.4005 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 -0.8635 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9565 0.1419 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 -0.4390 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 -0.1763 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 0.6058 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7560 -1.2773 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9864 -1.6014 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6711 -1.5959 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 0.2870 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7425 -0.8138 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3304 -1.5573 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 2.9541 -1.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0400 -0.3689 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3649 0.7383 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 -4.3273 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 3.8457 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4117 3.5378 -2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4777 -0.2889 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0909 0.5837 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5001 -1.0724 2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -2.3304 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9792 -1.5785 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3426 0.4924 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 1.3998 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8178 0.0258 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4174 -1.6288 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 -1.8845 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9608 0.8761 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4407 -1.0490 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8077 -2.4566 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 2.8674 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8662 1.6930 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -5.2278 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 -4.4581 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -4.1089 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 3.6324 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 2.8814 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 4.5236 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
1 12 2 0 0 0 0
1 26 1 0 0 0 0
1 33 1 0 0 0 0
2 25 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 34 1 0 0 0 0
6 36 1 0 0 0 0
7 36 1 0 0 0 0
8 36 1 0 0 0 0
9 20 2 0 0 0 0
10 23 1 0 0 0 0
10 30 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 21 1 0 0 0 0
15 32 2 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
4.2 InChI
InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1
4.3 InChIKey
YUUGYIUSCYNSQR-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F
4.5 Isomeric SMILES
C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(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)
