(phenylmethyl) 2-[4-[3-chloranyl-4-(trifluoromethyloxy)phenyl]carbonyl-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[3-chloranyl-4-(trifluoromethyloxy)phenyl]carbonyl-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]-oxomethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C22H22ClF3N2O4 MolecularWeight: 470.86929

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC(=C(C=C2)OC(F)(F)F)Cl)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC(=C(C=C2)OC(F)(F)F)Cl)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C22H22ClF3N2O4/c23-18-13-17(7-8-19(18)32-22(24,25)26)21(30)28-10-4-9-27(11-12-28)14-20(29)31-15-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2