1-[(1S,2R,5S)-5-(4-cyano-3-fluoranyl-phenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoranyl-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

Systemtic Name: 1-[(1S,2R,5S)-5-(4-cyano-3-fluoranyl-phenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoranyl-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea Openeye Name: 1-[(1S,2R,5S)-5-(4-cyano-3-fluoro-phenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea CAS Name: 1-[(1S,2R,5S)-5-(4-cyano-3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methyl-1-piperazinyl)propyl]urea IUPAC Name: 1-[(1S,2R,5S)-5-(4-cyano-3-fluorophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea Traditional Name: 1-[(1S,2R,5S)-5-(4-cyano-3-fluoro-phenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazino)propyl]urea Formula: C29H32F5N5O MolecularWeight: 561.589296

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CCCN(C2CCC3(C2C3)C4=CC(=C(C=C4)C#N)F)C(=O)NC5=CC(=C(C=C5)F)C(F)(F)F

Isomeric SMILES

CN1CCN(CC1)CCCN([C@@H]2CC[C@]3([C@@H]2C3)C4=CC(=C(C=C4)C#N)F)C(=O)NC5=CC(=C(C=C5)F)C(F)(F)F

InChI

InChI=1S/C29H32F5N5O/c1-37-11-13-38(14-12-37)9-2-10-39(27(40)36-21-5-6-24(30)22(16-21)29(32,33)34)26-7-8-28(17-23(26)28)20-4-3-19(18-35)25(31)15-20/h3-6,15-16,23,26H,2,7-14,17H2,1H3,(H,36,40)/t23-,26-,28-/m1/s1