3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
2.3109 -1.7597 -1.8969 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0190 -2.4557 0.5094 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -3.5125 -0.1896 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 -2.2365 -1.5547 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 0.2923 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 0.8599 1.8691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 3.8089 -1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 2.2783 0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 2.0844 1.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 0.2176 -0.2545 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 -2.3746 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 -1.6892 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 -3.8977 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6036 -2.0700 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7941 -1.9223 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5072 -0.1714 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 1.7015 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 2.1560 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1125 3.0150 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 1.6548 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 3.1136 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7083 3.7917 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 0.9855 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 0.7548 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 -1.1469 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4399 -0.3337 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -0.8314 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 -2.3128 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 -1.9410 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8539 -2.1120 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1933 -4.1642 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6431 -4.4341 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 -4.2704 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8693 -1.0113 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9673 -2.3300 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5332 -2.6436 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0459 -0.8592 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7388 -2.4783 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3025 -2.0887 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1136 0.2985 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9005 0.1144 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7239 2.1846 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 1.9793 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 4.8646 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 3.6083 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 3.5264 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 2.4719 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 1.3936 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -0.5304 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 23 1 0 0 0 0
9 47 1 0 0 0 0
10 23 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[[6-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione
4.2 InChI
InChI=1S/C18H21ClF3N3O3/c1-10-11(9-28-8-7-17(2,3)4)16(27)25(15(10)26)24-13-6-5-12(14(19)23-13)18(20,21)22/h5-6H,7-9H2,1-4H3,(H,23,24)
4.3 InChIKey
CMASLSTVVOYJQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(C1=O)NC2=NC(=C(C=C2)C(F)(F)F)Cl)COCCC(C)(C)C
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)
