| CID | 1199996 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 759 |
| pubchem_cactvs_hbond_acceptor | 7 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADceB7MYAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAAAB1AAAHwAAAAAADAzBmA4yxoMABECIAqVSUAKCCAAlIgAIiAHObMgOZjLEtb+XOSjkxhHY6YeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone |
| pubchem_iupac_cas_name | [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]-[4-(2-fluorophenyl)-1-piperazinyl]methanone |
| pubchem_iupac_systematic_name | [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone |
| pubchem_iupac_traditional_name | [5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furyl]-[4-(2-fluorophenyl)piperazino]methanone |
| pubchem_nist_inchi | InChI=1S/C31H31F2N3O3/c1-38-26-11-9-23(10-12-26)20-34(21-24-5-4-6-25(32)19-24)22-27-13-14-30(39-27)31(37)36-17-15-35(16-18-36)29-8-3-2-7-28(29)33/h2-14,19H,15-18,20-22H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 531.233348 |
| pubchem_molecular_formula | C31H31F2N3O3 |
| pubchem_molecular_weight | 531.592946 |
| pubchem_openeye_can_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCN(CC4)C5=CC=CC=C5F |
| pubchem_openeye_iso_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCN(CC4)C5=CC=CC=C5F |
| pubchem_cactvs_tpsa | 49.2 |
| pubchem_monoisotopic_weight | 531.233348 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 39 |
| 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 | 13 18 8
13 19 8
15 22 8
17 23 8
18 25 8
19 26 8
22 23 8
24 29 8
24 30 8
25 28 8
26 28 8
27 31 8
27 32 8
29 33 8
3 15 8
3 17 8
30 34 8
31 36 8
32 37 8
33 35 8
34 35 8
36 38 8
37 38 8 |
