4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid; 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

Systemtic Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid; 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide Openeye Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid; 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzamide CAS Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid; 4-methyl-N-[3-(4-methyl-1-imidazolyl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide IUPAC Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid; 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide Traditional Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid; 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzamide Formula: C42H41Cl2F3N8O3 MolecularWeight: 833.72795

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5.C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5.C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C28H22F3N7O.C14H19Cl2NO2/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h3-16H,1-2H3,(H,35,39)(H,33,36,37);4-7H,1-3,8-11H2,(H,18,19)