3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
-6.3681 -3.9019 -1.6544 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0087 4.7200 -2.2840 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -2.1518 -1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -0.1759 2.2855 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 -0.5254 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 -1.6485 -1.8157 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2093 -0.0619 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 0.5665 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 -1.1991 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 0.9698 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -0.7368 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 0.2142 3.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 0.7643 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4164 -0.0638 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 -0.2807 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -1.5230 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 0.1997 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9489 -0.7585 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 0.8899 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 -0.9137 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 1.4251 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2278 -0.5389 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4513 1.1307 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9847 0.4240 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7220 -0.8515 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 2.6775 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 -1.9434 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1662 1.2423 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4104 -1.8694 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 3.7994 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 -2.9613 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0207 2.3640 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7068 -2.9243 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 3.6427 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 0.7089 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 1.4485 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 -0.1258 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 -2.0499 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7087 -1.5750 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 1.7923 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 1.3620 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 -1.6032 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 -0.0017 3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -0.6565 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 0.9715 3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4558 1.7193 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 0.9926 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4437 -1.2054 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -0.5108 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 0.4852 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1138 -2.2762 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 1.4426 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6359 -1.0823 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0646 1.8741 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0002 0.6339 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -0.0335 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7826 2.8114 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 -2.0028 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 0.2689 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4943 -1.8408 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5202 4.7950 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 -3.7810 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 2.2430 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 26 2 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 29 1 0 0 0 0
25 56 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 58 1 0 0 0 0
28 32 2 0 0 0 0
28 59 1 0 0 0 0
29 33 2 0 0 0 0
29 60 1 0 0 0 0
30 34 2 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
4.2 InChI
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
4.3 InChIKey
YVUQSNJEYSNKRX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
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)
