910656-27-8
4-(4-FLUOROPHENYL)-7-[[[5-[(1S)-1-HYDROXY-1-(TRIFLUOROMETHYL)PROPYL]-1,3,4-OXADIAZOL-2-YL]AMINO]METHYL]-2H-1-BENZOPYRAN-2-ONE
Name4-(4-FLUOROPHENYL)-7-[[[5-[(1S)-1-HYDROXY-1-(TRIFLUOROMETHYL)PROPYL]-1,3,4-OXADIAZOL-2-YL]AMINO]METHYL]-2H-1-BENZOPYRAN-2-ONE
1Identification
【Name】
4-(4-FLUOROPHENYL)-7-[[[5-[(1S)-1-HYDROXY-1-(TRIFLUOROMETHYL)PROPYL]-1,3,4-OXADIAZOL-2-YL]AMINO]METHYL]-2H-1-BENZOPYRAN-2-ONE
【CAS】
【MDL】
MFCD16619367
【English Synonyms】
【Formula】
C22 H17 F4 N3 O4
【MolWeight】
463.385
【Inchi】
InChI=1S/C22H17F4N3O4/c1-2-21(31,22(24,25)26)19-28-29-20(33-19)27-11-12-3-8-15-16(10-18(30)32-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,31H,2,11H2,1H3,(H,27,29)/t21-/m0/s1
【InChIKey】
InChIKey=MAOIDRRXRLYJNV-NRFANRHFSA-N
【SMILES】
CC[C@](c1nnc(o1)NCc2ccc3c(cc(=O)oc3c2)c4ccc(cc4)F)(C(F)(F)F)O
【MOL File】
4-(4-FLUOROPHENYL)-7….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-(4-FLUOROPHENYL)-7-[[[5-[(1S)-1-HYDROXY-1-(TRIFLUOROMETHYL)PROPYL]-1,3,4-OXADIAZOL-2-YL]AMINO]METHYL]-2H-1-BENZOPYRAN-2-ONE.cml