SC7
N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Created: | 2007-07-26 |
Last modified: | 2011-06-04 |
Find Related PDB Entry |
---|
Find related ligands: |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 83 |
Chiral Atom Count | 4 |
Bond Count | 85 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
---|---|
Name | N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE |
Systematic Name (OpenEye OEToolkits) | N'-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-2-yl]-1-hydroxy-propan-2-yl]-5-methyl-N,N-dipropyl-benzene-1,3-dicarboxamide |
Formula | C31 H43 F2 N3 O4 |
Molecular Weight | 559.688 |
Type | NON-POLYMER |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C3NCCC(OCC)C3 |
SMILES | CACTVS | 3.341 | CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CCN3)OCC |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CCN3)OCC)O)C |
Canonical SMILES | CACTVS | 3.341 | CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CCN3)OCC |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CCN3)OCC)O)C |
InChI | InChI | 1.03 | InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1 |
InChIKey | InChI | 1.03 | JWYOKBPWLVCFKU-ICYKMPLBSA-N |
Related Resource References
Resource Name | Reference |
---|---|
Pharos | CHEMBL257278 |
PubChem | 11592145 |
ChEMBL | CHEMBL257278 |