3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
4.1553 1.2536 2.2185 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 2.6256 2.9767 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0580 0.5894 2.4294 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -1.6626 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 1.0578 -1.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 -0.7785 -0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 2.0898 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 0.3660 -1.2799 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 2.5680 -1.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2471 -2.2342 -1.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2782 -1.8192 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 -3.0066 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.0037 -2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 -2.9385 -3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 -2.5681 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 -0.9947 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -1.3107 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 -1.6312 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 1.5718 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 0.6087 -1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 -0.2709 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -1.2826 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 1.7069 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 -1.9239 2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 1.9743 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5110 -0.4494 -2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9721 -1.5754 2.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 -1.8960 3.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 1.8767 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2159 1.6665 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 2.0064 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 1.7962 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 1.9662 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8621 1.6222 2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -2.9309 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 -1.1232 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 -1.2799 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 -3.5140 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2847 -3.7281 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 -0.3050 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 -1.3007 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 -3.1388 -3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -2.3259 -3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 -3.9035 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 -3.4775 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 -2.0764 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 -0.9933 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -1.7364 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8681 -1.0358 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6867 -2.1491 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 2.5628 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 -1.1921 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8433 -0.9603 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4037 -0.0217 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -1.5515 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 -2.1167 4.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 1.9185 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 1.5331 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 1.5414 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 2.1722 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 1.7637 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 21 1 0 0 0 0
5 59 1 0 0 0 0
6 21 2 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 19 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 21 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 24 2 0 0 0 0
19 23 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
4.2 InChI
InChI=1S/C25H27F3N2O4/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)34-25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1
4.3 InChIKey
GYNMVDMBFKGCCR-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1=CN=C(N1CC2=CC=CC=C2OCCCC(C)CC(=O)O)C3=CC=C(C=C3)OC(F)(F)F
4.5 Isomeric SMILES
CC1=CN=C(N1CC2=CC=CC=C2OCCC[C@@H](C)CC(=O)O)C3=CC=C(C=C3)OC(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)
