21003431
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2
3.366
2.366
2.866
8.1282
8.1282
4.5981
4.5981
3.732
4.5981
3.732
5.4641
3.732
5.4641
4.5981
4.5981
5.4641
3.732
5.4641
5.4641
6.358
3.732
3.732
6.358
5.4641
7.2641
7.2641
4.5981
2.866
2
8.9962
8.1244
3.52
3.1215
6.0747
5.6762
5.6762
6.0747
3.1215
3.52
6.001
6.3509
3.1951
6.3509
6.001
4.5981
1.69
1.4631
2.31
9.3041
9.5343
8.6882
8.7443
8.122
7.5044
3.9879
4.354
2.6219
-2.5121
1.4638
3.5121
0.4879
-1.5121
1.9879
3.4879
-0.0121
-0.0121
-1.0121
-1.0121
1.4879
-2.5121
1.9879
-3.0121
-3.0121
2.9879
1.4533
2.9879
-4.0121
3.5226
-4.0121
1.9671
3.0087
-4.5121
3.4879
-3.0121
1.9604
4.5121
0.5705
-0.1197
-0.1197
0.5705
-1.5947
-0.9044
-0.9044
-1.5947
-2.7021
0.8333
-4.3221
4.1426
-4.3221
-5.1321
-2.4751
-3.3221
-3.549
1.4223
2.2684
2.4986
4.5145
5.1321
4.5097
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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
606
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
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
00000371E07BB1800000000000000000000000000000000000003C7881000000000000B1F400001F00000000000C0CC19F1633F6F7081400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(trifluoromethyl)quinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]-2-(trifluoromethyl)quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H23F3N4O3/c1-30-17-7-5-4-6-16(17)28-8-10-29(11-9-28)20-14-12-18(31-2)19(32-3)13-15(14)26-21(27-20)22(23,24)25/h4-7,12-13H,8-11H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RQRJIFGGYDQZHH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
448.172225
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H23F3N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
448.43823
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C(F)(F)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
60
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
448.172225
32
0
0
0
0
0
0
0
1
1