MolDB5R demo: details for selected entry

5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-phenethylfuran-2-carboxamide (1043004)
hit structure

CID1199993
pubchem_compound_canonicalized1
pubchem_cactvs_complexity621
pubchem_cactvs_hbond_acceptor5
pubchem_cactvs_hbond_donor1
pubchem_cactvs_rotatable_bond11
pubchem_cactvs_subskeysAAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB1AAAHwAQAAAADATBmA4yBoPABECIAqFSEAKCCAAkIAAIiIHODMgOJjKEtT+HOSjk1hGYqYeY34JuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-phenethyl-furan-2-carboxamide
pubchem_iupac_cas_name5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-phenethyl-2-furancarboxamide
pubchem_iupac_systematic_name5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-phenethyl-furan-2-carboxamide
pubchem_iupac_traditional_name5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-N-phenethyl-2-furamide
pubchem_nist_inchiInChI=1S/C29H29FN2O3/c1-34-26-12-10-23(11-13-26)19-32(20-24-8-5-9-25(30)18-24)21-27-14-15-28(35-27)29(33)31-17-16-22-6-3-2-4-7-22/h2-15,18H,16-17,19-21H2,1H3,(H,31,33)
pubchem_cactvs_xlogp0
pubchem_exact_mass472.216221
pubchem_molecular_formulaC29H29FN2O3
pubchem_molecular_weight472.550563
pubchem_openeye_can_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NCCC4=CC=CC=C4
pubchem_openeye_iso_smilesCOC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NCCC4=CC=CC=C4
pubchem_cactvs_tpsa54.7
pubchem_monoisotopic_weight472.216221
pubchem_total_charge0
pubchem_heavy_atom_count35
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count0
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count2
pubchem_bondannotations
10  13  8
11  14  8
11  15  8
12  17  8
12  18  8
13  19  8
14  22  8
15  23  8
16  19  8
17  26  8
18  27  8
2  10  8
2  16  8
22  25  8
23  25  8
26  29  8
27  29  8
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8