51875481
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2.2212
2
3.618
14.5647
14.5647
9.2884
10.1544
7.5563
6.6428
7.4518
6.4736
8.4223
11.0204
11.8864
9.2884
13.6185
12.7525
8.4223
13.6185
11.8864
12.7525
5.9736
4.9791
15.1483
4.3913
3.3968
4.5724
2.9901
3.5778
2.809
7.8854
11.4189
10.6219
10.1544
7.8023
8.4223
9.0423
12.7525
11.3495
12.7525
15.6092
15.6092
4.6435
4.9368
2.3735
3.3257
2.2772
0.8804
2.056
-0.4725
-2.0819
0.7228
-0.7772
-0.2772
-0.6839
0.7173
0.9252
-0.7772
-0.2772
-0.7772
-0.2772
-0.7772
-0.2772
-1.7772
-1.7772
-1.7772
-2.2772
0.0592
-0.0453
-1.2772
0.7637
0.6592
-0.9589
-0.2544
-1.0634
1.4682
-1.0872
0.1977
0.1977
-1.3972
-1.7772
-2.3972
-1.7772
0.3428
-2.0872
-2.8972
-1.6919
-0.8625
1.3301
-1.4605
-0.3192
-1.6298
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
611
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB18000000000000000000000000000016240000030600000000000004801D000001F00180000000C2CC19B17331E86C00400AA022372300092080220A0001C88A1AE8C981D66A284B11BB4302A64DE118EA807B0D0520E20000300000040004000060000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]-2-tetrazolyl]propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl]propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-piperonyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H16F3N5O3/c1-11(18(28)23-9-12-5-6-15-16(7-12)30-10-29-15)27-25-17(24-26-27)13-3-2-4-14(8-13)19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,28)/t11-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MLQRYDRAWACAPD-NSHDSACASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
419.120524
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H16F3N5O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
419.35725
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC(=CC=C4)C(F)(F)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@@H](C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC(=CC=C4)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
91.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
419.120524
30
1
1
0
0
0
0
0
1
2