| CID | 1199992 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 847 |
| pubchem_cactvs_hbond_acceptor | 9 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADceB/McAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAAAB1AAAHwAAAAAADAzBmB4yxoMABECIAqVSUAKCCAAlIgAIiAHObMgOZjLEtb+XOSjkxhHY6YeY3wJuIAAAQAAAAABAAACAAAAAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone |
| pubchem_iupac_cas_name | [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methanone |
| pubchem_iupac_systematic_name | [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone |
| pubchem_iupac_traditional_name | [5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furyl]-[4-[3-(trifluoromethyl)phenyl]piperazino]methanone |
| pubchem_nist_inchi | InChI=1S/C32H31F4N3O3/c1-41-28-10-8-23(9-11-28)20-37(21-24-4-2-6-26(33)18-24)22-29-12-13-30(42-29)31(40)39-16-14-38(15-17-39)27-7-3-5-25(19-27)32(34,35)36/h2-13,18-19H,14-17,20-22H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 581.230155 |
| pubchem_molecular_formula | C32H31F4N3O3 |
| pubchem_molecular_weight | 581.600453 |
| 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(=C5)C(F)(F)F |
| 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(=C5)C(F)(F)F |
| pubchem_cactvs_tpsa | 49.2 |
| pubchem_monoisotopic_weight | 581.230155 |
| 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 18 8
15 19 8
17 23 8
18 22 8
19 27 8
21 26 8
22 28 8
23 26 8
27 28 8
29 32 8
29 33 8
30 34 8
30 35 8
32 36 8
33 37 8
34 39 8
35 40 8
36 38 8
37 38 8
39 41 8
40 41 8
5 17 8
5 21 8 |
