3619299
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5.6679
4.8299
6.1959
5.1959
9.188
7.1145
2.9945
12.6749
6.928
7.428
8.6968
7.928
6.3402
8.237
8.5158
6.619
5.3457
7.428
8.109
4.7579
6.5619
8.294
6.5619
5.1646
3.7634
8.294
7.428
9.6913
4.5768
3.1756
5.6959
3.5823
10.0981
10.2791
11.0926
11.2736
11.6804
2
13.2627
14.2572
7.6465
6.8974
6.1693
8.9464
9.0298
4.7884
5.5166
6.025
8.8309
8.4446
5.7812
3.5112
8.8309
7.428
4.829
2.559
9.7336
10.0269
11.3448
11.6381
1.9352
1.3834
2.0648
13.4336
12.7054
14.1924
14.8738
14.322
-0.5279
-4.3067
-4.6727
-2.9407
-0.5279
2.5592
4.6727
2.8456
0.7322
-0.8067
3.2637
0.7322
1.5412
-0.2189
1.5412
-0.2189
1.4366
-1.8067
2.4547
2.2457
-2.3067
-2.3067
-3.3067
3.1592
2.1411
-3.3067
-3.8067
3.1592
3.9682
2.9502
-3.8067
3.8637
2.2457
3.9682
2.1411
3.8637
2.9502
4.5682
3.6546
3.5501
1.2846
1.813
2.1372
1.0952
1.8879
1.1648
0.8407
-1.9967
-1.9967
3.8301
3.224
1.5747
-3.6167
-4.4267
4.5346
2.8853
1.7441
4.5346
1.5747
4.3653
5.1848
4.5034
3.9516
4.2506
3.9264
2.9335
3.4853
4.1667
3
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
875
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B39804000000000000000000000000001600000003060C0000000000000015000001F04100000000C2CE1981633C683C004008C02255250008208002122080888018E6C888C663AC4F1BB963828ECD513C8E827B5C0800E20400040000000004080008000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-ethoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-thioxo-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-ethoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-4-imidazolidinyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-ethoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-ethoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxidanylidene-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[5-keto-3-[2-(4-methoxyphenyl)ethyl]-2-thioxo-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-p-phenetyl-acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C29H28F3N3O4S/c1-3-39-24-13-9-21(10-14-24)33-26(36)18-25-27(37)35(22-6-4-5-20(17-22)29(30,31)32)28(40)34(25)16-15-19-7-11-23(38-2)12-8-19/h4-14,17,25H,3,15-16,18H2,1-2H3,(H,33,36)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WYHLHJNITYESQO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
571.175262
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C29H28F3N3O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
571.61053
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCC3=CC=C(C=C3)OC)C4=CC=CC(=C4)C(F)(F)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCC3=CC=C(C=C3)OC)C4=CC=CC(=C4)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
103
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
571.175262
40
1
0
1
0
0
0
0
1
6