CID | 1199986 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 592 |
pubchem_cactvs_hbond_acceptor | 5 |
pubchem_cactvs_hbond_donor | 1 |
pubchem_cactvs_rotatable_bond | 9 |
pubchem_cactvs_subskeys | AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB0AAAHwAQAAAADCzBmA4yBoPABECIAqFSEAKCCAAkIAAIiIHODMgOJjKEtT+HOSjk1hGYqYeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | N-cyclohexyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-carboxamide |
pubchem_iupac_cas_name | N-cyclohexyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furancarboxamide |
pubchem_iupac_systematic_name | N-cyclohexyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-carboxamide |
pubchem_iupac_traditional_name | N-cyclohexyl-5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furamide |
pubchem_nist_inchi | InChI=1S/C27H31FN2O3/c1-32-24-12-10-20(11-13-24)17-30(18-21-6-5-7-22(28)16-21)19-25-14-15-26(33-25)27(31)29-23-8-3-2-4-9-23/h5-7,10-16,23H,2-4,8-9,17-19H2,1H3,(H,29,31) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 450.231871 |
pubchem_molecular_formula | C27H31FN2O3 |
pubchem_molecular_weight | 450.545043 |
pubchem_openeye_can_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NC4CCCCC4 |
pubchem_openeye_iso_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NC4CCCCC4 |
pubchem_cactvs_tpsa | 54.7 |
pubchem_monoisotopic_weight | 450.231871 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 33 |
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 | 2 |
pubchem_bondannotations | 14 17 8
16 20 8
17 20 8
2 14 8
2 16 8
21 23 8
21 24 8
22 25 8
22 26 8
23 27 8
24 28 8
25 30 8
26 31 8
27 29 8
28 29 8
30 32 8
31 32 8 |