49835975
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
9
9
9
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
6
6
6
7
7
7
8
8
8
8
9
9
10
10
10
11
11
11
11
12
12
12
13
13
15
15
15
16
16
16
17
17
17
18
18
18
19
20
20
21
21
22
22
23
24
25
25
25
26
26
27
27
28
28
29
29
29
30
31
32
32
32
14
19
9
19
40
14
25
55
9
10
12
33
14
34
15
35
36
13
16
17
18
37
38
39
21
22
41
42
43
44
45
46
47
48
49
50
51
52
20
23
24
23
53
24
54
56
57
26
58
59
27
28
30
60
31
61
30
31
32
62
63
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
8
9
12
10
33
2
1
9
6
8
14
34
1
1
1
3
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
5.5981
6.5981
4.5981
5.5981
2.134
3.866
4.732
3
3.866
3
3
2.134
3
4.732
2.134
3
2
4
3
3
2.134
3.866
2.134
3.866
5.5981
5.5981
6.4641
4.732
5.5981
6.4641
4.732
5.5981
3
4.403
3.6106
3.212
1.824
1.597
2.444
4.403
2.444
1.597
1.824
2.38
3
3.62
2
1.38
2
4
4.62
4
1.597
4.403
4.1951
1.597
4.403
5.8101
6.2087
7.001
4.1951
7.001
4.1951
6.75
5.75
5.75
-0.25
-1.25
-1.25
1.25
0.25
-0.25
1.25
-5.75
-0.25
-4.75
0.25
1.75
-6.75
-5.75
-5.75
-1.75
-2.75
-4.25
-4.25
-3.25
-3.25
1.75
2.75
3.25
3.25
4.75
4.25
4.25
5.75
-0.37
-0.56
1.1423
1.8326
0.2869
-0.56
-0.7869
-1.56
2.2869
2.06
1.2131
-6.75
-7.37
-6.75
-5.13
-5.75
-6.37
-6.37
-5.75
-5.13
-4.56
-4.56
1.56
-2.94
-2.94
1.1674
1.8577
2.94
2.94
4.56
4.56
5
5
8
8
8
8
8
8
8
8
8
8
8
8
8
9
13
13
20
20
21
22
26
26
27
28
29
29
12
6
21
22
23
24
23
24
27
28
30
31
30
31
0
Compound
Canonicalized
5
2011.04.04
1
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
448.52105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
448.233763
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
448.233763
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
C25H31F3N2O2
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
InChI=1S/C25H31F3N2O2/c1-6-16(2)21(30-22(31)18-9-13-19(14-10-18)24(3,4)5)23(32)29-15-17-7-11-20(12-8-17)25(26,27)28/h7-14,16,21H,6,15H2,1-5H3,(H,29,32)(H,30,31)/t16-,21-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
GZFWSVUTESMLAD-KKSFZXQISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.04.04
6.3
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.04.04
CCC(C)C(C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NC(=O)C2=CC=C(C=C2)C(C)(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.04.04
CC[C@H](C)[C@@H](C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NC(=O)C2=CC=C(C=C2)C(C)(C)C
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.04.04
4-tert-butyl-N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.04.04
4-tert-butyl-N-[(1S,2S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]butyl]benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.04.04
4-tert-butyl-N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.04.04
4-tert-butyl-N-[(1S,2S)-2-methyl-1-[[4-(trifluoromethyl)benzyl]carbamoyl]butyl]benzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.04.04
4-tert-butyl-N-[(2S,3S)-3-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.04.04
2
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.04.04
5
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.04.04
8
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.04.04
614
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.04.04
58.2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.04.04
00000371E07B3180000000000000000000000000000000000000306000000000000000014000001F00100000000F28C19814320082C000008802215210008200002400000888818804C80860328095319421086096008889871888C08FC0000000000000008000000000000000000000000000
32
2
2
0
0
0
0
0
1
4