[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(6-fluoranyl-1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone

Systemtic Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(6-fluoranyl-1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone Openeye Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(6-fluoro-1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone CAS Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(6-fluoro-1,4-oxazepan-4-yl)but-2-ynyl]-1-piperazinyl]methanone IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(6-fluoro-1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone Traditional Name: [3,5-bis(trifluoromethyl)phenyl]-[2-(3,4-dimethylbenzyl)-4-[4-(6-fluoro-1,4-oxazepan-4-yl)but-2-ynyl]piperazino]methanone Formula: C31H34F7N3O2 MolecularWeight: 613.609382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CC2CN(CCN2C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC#CCN4CCOCC(C4)F)C

Isomeric SMILES

CC1=C(C=C(C=C1)CC2CN(CCN2C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC#CCN4CCOCC(C4)F)C

InChI

InChI=1S/C31H34F7N3O2/c1-21-5-6-23(13-22(21)2)14-28-19-39(7-3-4-8-40-11-12-43-20-27(32)18-40)9-10-41(28)29(42)24-15-25(30(33,34)35)17-26(16-24)31(36,37)38/h5-6,13,15-17,27-28H,7-12,14,18-20H2,1-2H3