3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-4.3387 5.2302 -1.2094 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 -1.0639 -0.9875 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 -3.5254 -2.1358 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 1.6845 2.5989 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 1.5919 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -2.0993 2.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 -1.1984 1.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 1.1911 0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 -0.1565 0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 0.2367 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2405 0.1964 -0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8986 -0.7996 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 -0.5240 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 0.4785 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 0.5456 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4204 1.2115 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5451 1.5240 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 -1.8552 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -2.2724 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -1.4354 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5533 -3.5315 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 -1.8588 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 -3.9549 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5856 -3.1185 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 1.0512 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 1.9570 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4078 1.3484 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5134 3.1538 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 2.5452 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 3.4479 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6644 -0.8015 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -1.6187 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 -0.3827 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3416 -1.2150 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 0.0869 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7629 -0.2961 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 1.4270 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 0.9721 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1849 -0.4513 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7474 0.8488 -3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8980 0.2507 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 1.9776 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5980 1.4829 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1969 2.5470 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 2.0643 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 -4.1918 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 -4.9354 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 -0.1057 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 0.6783 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 3.8427 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 2.7577 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
5 45 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
4.2 InChI
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m1/s1
4.3 InChIKey
BSMCAPRUBJMWDF-QGZVFWFLSA-N
4.4 Canonical SMILES
C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
4.5 Isomeric SMILES
C1CCN[C@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
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)
