3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
3.9384 3.7309 0.6832 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9141 -2.2235 0.3388 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8809 -2.8805 0.7105 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5182 -2.4201 -1.3169 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7050 -0.4940 2.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2901 -0.8334 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 -0.5509 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2506 0.5642 -0.9265 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7231 -0.2895 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 1.4820 -0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 0.0083 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 1.2911 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 -0.9414 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 0.3769 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 1.4417 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 -0.3842 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 0.6495 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1579 -0.3452 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 1.1278 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3534 0.1114 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 -0.1946 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3904 2.0771 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 -0.1099 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 -0.5763 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6006 -0.6865 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6907 1.6954 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 0.3686 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6171 -1.9948 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 -0.5662 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 0.8162 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6023 2.1491 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 1.6817 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 -1.3170 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 -1.8115 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 -0.4057 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 0.9772 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1486 2.3029 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 1.8185 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9565 2.4656 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5339 0.5503 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 -0.9841 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3518 0.1219 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 -1.0321 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4049 2.4196 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1071 0.0905 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 16 2 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 17 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
4.2 InChI
InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
4.3 InChIKey
OXKNHBBDOIMFFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3
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)
