|
LO2 : Summary
Code
|
LO2
|
One-letter code
|
X
|
Molecule name
|
2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
|
Synonyms
|
2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}amino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol
|
Systematic names
|
|
Formula
|
C22 H24 Cl F6 N O3
|
Formal charge
|
0
|
Molecular weight
|
499.874 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
Clc1cc(cc(OC)c1OC)CN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CCCC |
SMILES
|
CACTVS |
3.341 |
CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCN(Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O |
Canonical SMILES
|
CACTVS |
3.341 |
CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCC[N@](Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O |
|
IUPAC InChI | InChI=1S/C22H24ClF6NO3/c1-4-5-10-30(13-14-11-17(23)19(33-3)18(12-14)32-2)16-8-6-15(7-9-16)20(31,21(24,25)26)22(27,28)29/h6-9,11-12,31H,4-5,10,13H2,1-3H3 |
IUPAC InChI key | QKFWYOZIIUVZRC-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
57 (33 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2008-11-21
|
Last modified at
|
2021-03-13
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|