3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-0.7549 -2.6880 -2.8226 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4773 -2.5085 0.1645 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 -3.3569 -1.4400 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8090 -3.8237 0.6287 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7323 2.0408 1.0584 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 2.5308 1.8718 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 2.9949 -0.2028 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 2.9181 2.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -2.7056 -0.0709 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3254 -1.5145 -1.7318 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6940 -0.8523 -0.7527 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 3.1967 -2.7201 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -1.3712 1.3916 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4865 -1.3263 -0.6056 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3599 -0.4640 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 -2.0010 2.2694 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7146 -2.5234 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 -2.6632 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -3.3604 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 -0.6599 -0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2759 -1.0161 3.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 0.7141 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 1.8699 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 -1.1271 4.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9665 0.8032 -2.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 -1.6473 -1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 3.1072 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 1.8134 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1132 2.0575 -3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 4.2551 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 2.9770 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 4.1992 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -0.6957 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5418 0.5514 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9252 -1.7891 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 0.7049 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 -1.6356 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4747 4.1511 2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 -0.3886 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 -2.8050 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 2.0383 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 -0.8074 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 -1.4297 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 0.0308 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 0.3304 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 -2.7976 2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2638 -3.1578 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4452 -2.1193 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 -3.6937 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 -2.1896 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 -4.3617 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -3.5236 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 -0.6129 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -0.1688 2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 -2.0478 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8027 -1.9523 5.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 -0.3842 5.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 -0.0648 -3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 0.9107 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 2.1886 -4.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 -0.0655 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 5.2244 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 5.1469 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8769 1.4094 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5739 -2.7864 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 3.9168 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 4.6199 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 4.8271 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7974 -0.2691 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 40 1 0 0 0 0
3 40 1 0 0 0 0
4 40 1 0 0 0 0
5 41 1 0 0 0 0
6 41 1 0 0 0 0
7 41 1 0 0 0 0
8 31 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
10 55 1 0 0 0 0
11 26 1 0 0 0 0
11 33 1 0 0 0 0
11 61 1 0 0 0 0
12 27 2 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 24 2 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 29 2 0 0 0 0
25 58 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
32 63 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 39 2 0 0 0 0
36 41 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
4.2 InChI
InChI=1S/C29H28F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,41)/t16-,17-,25+,26+/m0/s1
4.3 InChIKey
IQMKPBFOEWWDIQ-ZRJNXXGPSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
4.5 Isomeric SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)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)
