MolDB5R demo: compound details

MolDB5R demo: details for selected entry

5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (1042964)

CID 1199944

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 700

pubchem_cactvs_hbond_acceptor 7

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 10

pubchem_cactvs_subskeys AAADceB7MYAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB1AAAHwAQAAAADATBmBYyBoPABECIAqFSEAKCCAAkIAAIiIHODMgOJjKEtT+HOSjkxhGYqYe431JuAAADAAAAAAAAAAYAAAAAAAAAAAAAAA==

pubchem_iupac_openeye_name 5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

pubchem_iupac_cas_name 5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-2-furancarboxamide

pubchem_iupac_systematic_name 5-[[(3-methoxyphenyl)methyl-(phenylmethyl)amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

pubchem_iupac_traditional_name 5-[[benzyl(m-anisyl)amino]methyl]-N-[3-(trifluoromethyl)benzyl]-2-furamide

pubchem_nist_inchi InChI=1S/C29H27F3N2O3/c1-36-25-12-6-10-23(16-25)19-34(18-21-7-3-2-4-8-21)20-26-13-14-27(37-26)28(35)33-17-22-9-5-11-24(15-22)29(30,31)32/h2-16H,17-20H2,1H3,(H,33,35)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 508.197377

pubchem_molecular_formula C₂₉H₂₇F₃N₂O₃

pubchem_molecular_weight 508.53149

pubchem_openeye_can_smiles COC1=CC=CC(=C1)CN(CC2=CC=CC=C2)CC3=CC=C(O3)C(=O)NCC4=CC(=CC=C4)C(F)(F)F

pubchem_openeye_iso_smiles COC1=CC=CC(=C1)CN(CC2=CC=CC=C2)CC3=CC=C(O3)C(=O)NCC4=CC(=CC=C4)C(F)(F)F

pubchem_cactvs_tpsa 54.7

pubchem_monoisotopic_weight 508.197377

pubchem_total_charge 0

pubchem_heavy_atom_count 37

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
12 15 8 13 16 8 13 17 8 14 19 8 14 20 8 15 21 8 16 22 8 17 23 8 18 21 8 19 25 8 20 26 8 22 27 8 23 27 8 25 30 8 26 30 8 29 31 8 29 33 8 31 32 8 32 34 8 33 35 8 34 35 8 4 12 8 4 18 8

CID	1199944
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	700
pubchem_cactvs_hbond_acceptor	7
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	10
pubchem_cactvs_subskeys	AAADceB7MYAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB1AAAHwAQAAAADATBmBYyBoPABECIAqFSEAKCCAAkIAAIiIHODMgOJjKEtT+HOSjkxhGYqYe431JuAAADAAAAAAAAAAYAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name	5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
pubchem_iupac_cas_name	5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-2-furancarboxamide
pubchem_iupac_systematic_name	5-[[(3-methoxyphenyl)methyl-(phenylmethyl)amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
pubchem_iupac_traditional_name	5-[[benzyl(m-anisyl)amino]methyl]-N-[3-(trifluoromethyl)benzyl]-2-furamide
pubchem_nist_inchi	InChI=1S/C29H27F3N2O3/c1-36-25-12-6-10-23(16-25)19-34(18-21-7-3-2-4-8-21)20-26-13-14-27(37-26)28(35)33-17-22-9-5-11-24(15-22)29(30,31)32/h2-16H,17-20H2,1H3,(H,33,35)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	508.197377
pubchem_molecular_formula	C₂₉H₂₇F₃N₂O₃
pubchem_molecular_weight	508.53149
pubchem_openeye_can_smiles	COC1=CC=CC(=C1)CN(CC2=CC=CC=C2)CC3=CC=C(O3)C(=O)NCC4=CC(=CC=C4)C(F)(F)F
pubchem_openeye_iso_smiles	COC1=CC=CC(=C1)CN(CC2=CC=CC=C2)CC3=CC=C(O3)C(=O)NCC4=CC(=CC=C4)C(F)(F)F
pubchem_cactvs_tpsa	54.7
pubchem_monoisotopic_weight	508.197377
pubchem_total_charge	0
pubchem_heavy_atom_count	37
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	12 15 8 13 16 8 13 17 8 14 19 8 14 20 8 15 21 8 16 22 8 17 23 8 18 21 8 19 25 8 20 26 8 22 27 8 23 27 8 25 30 8 26 30 8 29 31 8 29 33 8 31 32 8 32 34 8 33 35 8 34 35 8 4 12 8 4 18 8