4-(3,4-diethoxyphenyl)-2-[4-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]carbonylphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

Systemtic Name: 4-(3,4-diethoxyphenyl)-2-[4-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]carbonylphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one Openeye Name: 4-(3,4-diethoxyphenyl)-2-[4-[4-[5-(trifluoromethyl)-2-pyridyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one CAS Name: 4-(3,4-diethoxyphenyl)-2-[4-[oxo-[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]methyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one IUPAC Name: 4-(3,4-diethoxyphenyl)-2-[4-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one Traditional Name: 4-(3,4-diethoxyphenyl)-2-[4-[4-[5-(trifluoromethyl)-2-pyridyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one Formula: C35H36F3N5O4 MolecularWeight: 647.68665

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4=CC=C(C=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)C(F)(F)F)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4=CC=C(C=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)C(F)(F)F)OCC

InChI

InChI=1S/C35H36F3N5O4/c1-3-46-29-15-11-24(21-30(29)47-4-2)32-27-7-5-6-8-28(27)34(45)43(40-32)26-13-9-23(10-14-26)33(44)42-19-17-41(18-20-42)31-16-12-25(22-39-31)35(36,37)38/h5-6,9-16,21-22,27-28H,3-4,7-8,17-20H2,1-2H3