3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
6.5969 3.9428 -0.6995 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.0721 2.9668 -0.6046 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -2.3095 0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 -0.2074 0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5956 -0.8505 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -1.3899 0.0334 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6767 -1.2579 0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3404 -0.9452 0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6147 -2.8604 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 -2.5074 -0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7578 -2.5939 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 -0.2091 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 -0.0342 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8996 -1.5194 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 -2.6495 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 -1.2783 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 -0.3177 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 0.0587 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7720 0.7547 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4989 -0.2999 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5595 1.8680 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2862 0.8134 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 1.8974 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6450 0.7533 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9384 0.3925 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 2.0836 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8543 1.3818 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 3.0727 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4675 2.7218 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5987 -1.4771 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 -3.3520 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 -2.7340 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -3.4829 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3986 0.7189 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8029 -0.2798 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 0.8082 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 0.2151 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8801 -1.6786 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 -2.4098 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 -3.6037 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 -1.8462 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 -2.6183 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2372 0.6220 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 0.5760 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 0.7407 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4809 -1.1376 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 2.7108 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8752 0.8370 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 2.4017 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8768 1.1771 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 4.1137 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -1.6171 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 -3.3809 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4542 -3.3940 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
3 16 2 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 30 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 25 1 0 0 0 0
8 30 1 0 0 0 0
8 52 1 0 0 0 0
9 30 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
4.2 InChI
InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
4.3 InChIKey
XQYASZNUFDVMFH-CQSZACIVSA-N
4.4 Canonical SMILES
CC1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F
4.5 Isomeric SMILES
C[C@@H]1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)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)
