53377445
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15.4816
15.4816
4.3961
7.7864
14.089
14.089
6.3852
4.5772
8.962
9.6312
9.462
10.4402
5.7974
6.2041
4.8029
3.5827
5.6164
4.2151
4.6218
2.9136
3.0827
5.9785
2
2.1045
4.9839
7.3797
6.5662
7.9675
10.5447
11.4107
12.2767
11.4107
13.1428
13.1428
12.2767
14.6726
6.414
6.7182
6.6348
4.2456
4.9738
3.9204
6.1736
5.4455
3.7011
3.7844
4.6651
4.0202
3.4151
2.6035
2.8911
3.6491
5.614
1.8084
1.3936
1.4845
2.0397
4.9416
6.0646
6.9307
7.0678
7.4102
8.1384
12.2767
10.8738
12.2767
-2.3218
-1.1462
-0.0067
1.2205
-0.9292
-2.5387
0.2024
-1.7292
-0.3976
-1.1407
0.4685
0.2605
1.0114
1.925
0.9069
-1.8338
2.734
1.7159
2.6294
-1.0906
-2.6998
-0.7112
-1.4974
-2.4919
-0.8157
0.3069
-1.5202
-0.5021
-0.734
-1.234
-0.734
-2.234
-1.234
-2.234
-2.734
-1.734
1.0762
1.5783
2.371
0.6351
0.3109
-2.3537
3.0058
3.33
2.0626
1.2699
3.2479
2.7794
-0.7262
-0.5537
-3.2894
-2.952
-0.2096
-0.9077
-1.6262
-2.4919
-3.1085
-2.2308
-1.8846
-2.0218
-1.1557
-0.7739
-1.0981
-0.114
-2.544
-3.354
8
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35
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
795
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB9800000000000000000000000000001E244000030600000000000004801C000001F00180000000C2CC19B14331E87C00400AA022372300092080220A0001C88A1AE8C981D66A284B13BB4302264DE118EA807B0D0100E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-propanamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[2-[5-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-1,2,3,4-tetrazol-2-yl]ethanoyl-cyclohexyl-amino]-N-cyclopentyl-propanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-propionamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H30F2N6O4/c1-15(23(34)27-17-7-5-6-8-17)32(18-9-3-2-4-10-18)21(33)14-31-29-22(28-30-31)16-11-12-19-20(13-16)36-24(25,26)35-19/h11-13,15,17-18H,2-10,14H2,1H3,(H,27,34)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GNBATSJGENIVHB-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
504.22966
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H30F2N6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
504.529606
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OC(O5)(F)F
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OC(O5)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
504.22966
36
1
0
1
0
0
0
0
1
2