CID | 1199989 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 607 |
pubchem_cactvs_hbond_acceptor | 5 |
pubchem_cactvs_hbond_donor | 1 |
pubchem_cactvs_rotatable_bond | 10 |
pubchem_cactvs_subskeys | AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB1AAAHwAQAAAADATBmA4yBoPABECIAqFSEAKCCAAkIAAIiIHODMgOJjKEtT+HOSjkxhGYqYeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | N-benzyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-carboxamide |
pubchem_iupac_cas_name | N-benzyl-5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furancarboxamide |
pubchem_iupac_systematic_name | 5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(phenylmethyl)furan-2-carboxamide |
pubchem_iupac_traditional_name | N-benzyl-5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furamide |
pubchem_nist_inchi | InChI=1S/C28H27FN2O3/c1-33-25-12-10-22(11-13-25)18-31(19-23-8-5-9-24(29)16-23)20-26-14-15-27(34-26)28(32)30-17-21-6-3-2-4-7-21/h2-16H,17-20H2,1H3,(H,30,32) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 458.200571 |
pubchem_molecular_formula | C28H27FN2O3 |
pubchem_molecular_weight | 458.523983 |
pubchem_openeye_can_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NCC4=CC=CC=C4 |
pubchem_openeye_iso_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NCC4=CC=CC=C4 |
pubchem_cactvs_tpsa | 54.7 |
pubchem_monoisotopic_weight | 458.200571 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 34 |
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 | 10 14 8
10 15 8
11 13 8
12 16 8
12 17 8
13 19 8
14 20 8
15 21 8
16 23 8
17 24 8
18 19 8
2 11 8
2 18 8
20 22 8
21 22 8
23 26 8
24 26 8
28 29 8
28 30 8
29 31 8
30 32 8
31 34 8
32 34 8 |