3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-6.2031 -1.8303 -0.8958 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6888 -3.1522 2.5584 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -3.2408 -1.6557 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -3.5078 -1.6836 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 -3.5002 0.2059 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 2.4561 0.4643 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 0.7288 1.7801 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0841 0.7213 -0.1096 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 3.6856 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 1.5517 -1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3941 0.8492 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 -2.8138 -1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 -1.2104 -2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3431 -2.5304 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0414 1.6725 0.5555 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.2809 1.3423 1.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -0.4943 0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5236 -0.5596 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6150 1.7590 0.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2379 2.4040 -0.1577 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5237 3.0031 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6440 3.5876 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 1.1782 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 0.4345 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 1.7449 -1.9749 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1335 0.6383 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 0.4069 2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 -0.7496 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6161 0.8280 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 1.5005 -3.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 -0.8048 2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2009 -1.9614 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 1.3644 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4582 -0.5554 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -1.9889 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 0.5835 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7027 0.5177 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4225 -1.4022 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 -0.8657 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 -2.8813 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9031 1.0912 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 2.4390 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 2.5940 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 3.6912 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5454 2.9483 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 2.9939 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 4.5989 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 0.3426 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 1.9565 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 2.7918 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 1.3227 2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 -0.7544 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 2.2271 -3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 0.5123 -3.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 1.5923 -4.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 2.2415 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 -0.8266 3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -2.8829 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8561 2.4431 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -0.9724 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 -1.5259 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -3.6585 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0525 -1.7795 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
1 14 2 0 0 0 0
1 18 1 0 0 0 0
2 35 1 0 0 0 0
3 40 1 0 0 0 0
4 40 1 0 0 0 0
5 40 1 0 0 0 0
6 41 1 0 0 0 0
7 41 1 0 0 0 0
8 41 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 36 2 0 0 0 0
12 62 1 0 0 0 0
13 63 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 26 1 0 0 0 0
16 36 1 0 0 0 0
16 56 1 0 0 0 0
17 18 1 0 0 0 0
17 26 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 32 2 0 0 0 0
28 52 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
33 37 1 0 0 0 0
33 59 1 0 0 0 0
34 38 2 0 0 0 0
34 60 1 0 0 0 0
37 39 2 0 0 0 0
37 41 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
4.2 InChI
InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
4.3 InChIKey
BARDROPHSZEBKC-OITMNORJSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F
4.5 Isomeric SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)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)
