| CID | 1199953 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 880 |
| pubchem_cactvs_hbond_acceptor | 9 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 8 |
| pubchem_cactvs_subskeys | AAADceB/OYAAAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEgB1AAAHwAAAAAADAzBmBcwzoMABECIAqVSUAKCCAAlIgAIiAHO7MgfZjLEtb+3OSrkxhHe6Ye43xJuIAABQAAAQABAAAKAAACAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone |
| pubchem_iupac_cas_name | [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methanone |
| pubchem_iupac_systematic_name | [5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone |
| pubchem_iupac_traditional_name | [5-[[benzyl(piperonyl)amino]methyl]-2-furyl]-[4-[3-(trifluoromethyl)phenyl]piperazino]methanone |
| pubchem_nist_inchi | InChI=1S/C32H30F3N3O4/c33-32(34,35)25-7-4-8-26(18-25)37-13-15-38(16-14-37)31(39)29-12-10-27(42-29)21-36(19-23-5-2-1-3-6-23)20-24-9-11-28-30(17-24)41-22-40-28/h1-12,17-18H,13-16,19-22H2 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 577.218841 |
| pubchem_molecular_formula | C32H30F3N3O4 |
| pubchem_molecular_weight | 577.59351 |
| pubchem_openeye_can_smiles | C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6 |
| pubchem_openeye_iso_smiles | C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6 |
| pubchem_cactvs_tpsa | 58.4 |
| pubchem_monoisotopic_weight | 577.218841 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 42 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 0 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 1 |
| pubchem_bondannotations | 15 19 8
15 20 8
17 24 8
19 25 8
20 28 8
21 26 8
24 26 8
25 29 8
27 31 8
27 33 8
28 29 8
30 37 8
30 38 8
31 34 8
33 36 8
34 35 8
35 36 8
37 40 8
38 41 8
4 17 8
4 21 8
40 42 8
41 42 8 |
