N-[6-(2-acetamidoethylamino)-2-phenyl-pyrimidin-4-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanamide trihydrochloride

Systemtic Name: N-[6-(2-acetamidoethylamino)-2-phenyl-pyrimidin-4-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanamide trihydrochloride Openeye Name: N-[6-(2-acetamidoethylamino)-2-phenyl-pyrimidin-4-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide trihydrochloride CAS Name: N-[6-(2-acetamidoethylamino)-2-phenyl-4-pyrimidinyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide trihydrochloride IUPAC Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide trihydrochloride Traditional Name: N-[6-(2-acetamidoethylamino)-2-phenyl-pyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl]acetamide trihydrochloride Formula: C29H37Cl3F3N7O2 MolecularWeight: 679.00399

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCNC1=NC(=NC(=C1)NC(=O)CN2CCCN(CC2)CC3=CC(=CC=C3)C(F)(F)F)C4=CC=CC=C4.Cl.Cl.Cl

Isomeric SMILES

CC(=O)NCCNC1=NC(=NC(=C1)NC(=O)CN2CCCN(CC2)CC3=CC(=CC=C3)C(F)(F)F)C4=CC=CC=C4.Cl.Cl.Cl

InChI

InChI=1S/C29H34F3N7O2.3ClH/c1-21(40)33-11-12-34-25-18-26(37-28(36-25)23-8-3-2-4-9-23)35-27(41)20-39-14-6-13-38(15-16-39)19-22-7-5-10-24(17-22)29(30,31)32;;;/h2-5,7-10,17-18H,6,11-16,19-20H2,1H3,(H,33,40)(H2,34,35,36,37,41);3*1H