3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)

C203H209F24N55O23-2 — CID 158367638

IUPAC3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)
SMILESCOCCCCc1cc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)ccn1.Cc1nc(-c2nc(-c3ccc(CC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(CCCN2CCOCC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C#N)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C)(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(O)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)c1.Cc1nc(-c2nc(-c3ccccc3)no2)nn1Cc1cc[nH+]c(N2CCC(C)CC2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H27F3N6O.C26H29F2N7O3.C26H29F2N7O2.C25H24F2N8O2.C24H25F2N7O3.C24H26F2N6O3.C23H23F2N7O2.C23H25N7O.3C2HF3O2/c1-17-10-12-34(13-11-17)22-5-3-4-20(14-22)16-35-18(2)30-24(32-35)25-31-23(33-36-25)21-8-6-19(7-9-21)15-26(27,28)29;1-18-30-24(25-31-23(33-38-25)20-5-7-22(8-6-20)37-26(2,27)28)32-35(18)17-19-9-10-29-21(16-19)4-3-11-34-12-14-36-15-13-34;1-17-30-23(24-31-22(33-37-24)19-5-7-20(8-6-19)36-26(4,27)28)32-35(17)16-18-9-12-29-21(15-18)34-13-10-25(2,3)11-14-34;1-16-30-23(24-31-22(33-37-24)19-3-5-20(6-4-19)36-25(2,26)27)32-35(16)15-18-7-10-29-21(13-18)34-11-8-17(14-28)9-12-34;1-15-28-22(23-29-21(31-36-23)17-3-5-19(6-4-17)35-24(2,25)26)30-33(15)14-16-7-10-27-20(13-16)32-11-8-18(34)9-12-32;1-16-28-22(30-32(16)15-17-11-12-27-19(14-17)6-4-5-13-33-3)23-29-21(31-35-23)18-7-9-20(10-8-18)34-24(2,25)26;1-15-27-21(29-32(15)14-16-9-10-26-19(13-16)31-11-3-4-12-31)22-28-20(30-34-22)17-5-7-18(8-6-17)33-23(2,24)25;1-16-9-12-29(13-10-16)20-14-18(8-11-24-20)15-30-17(2)25-22(27-30)23-26-21(28-31-23)19-6-4-3-5-7-19;3*3-2(4,5)1(6)7/h3-9,14,17H,10-13,15-16H2,1-2H3;5-10,16H,3-4,11-15,17H2,1-2H3;5-9,12,15H,10-11,13-14,16H2,1-4H3;3-7,10,13,17H,8-9,11-12,15H2,1-2H3;3-7,10,13,18,34H,8-9,11-12,14H2,1-2H3;7-12,14H,4-6,13,15H2,1-3H3;5-10,13H,3-4,11-12,14H2,1-2H3;3-8,11,14,16H,9-10,12-13,15H2,1-2H3;3*(H,6,7)/p-2
InChIKeyYQMFXGFYZUROGF-UHFFFAOYSA-L
MW4243.22 g/mol
LogP33.58
Rot. Bonds60

About 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)

3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) (PubChem CID 158367638) has the molecular formula C203H209F24N55O23-2 and a molecular weight of 4243.22 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)
PubChem CID158367638
Molecular FormulaC203H209F24N55O23-2
Molecular Weight4243.22 g/mol
Exact Mass4240.65
IUPAC Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)
SMILESCOCCCCc1cc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)ccn1.Cc1nc(-c2nc(-c3ccc(CC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(CCCN2CCOCC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C#N)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C)(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(O)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)c1.Cc1nc(-c2nc(-c3ccccc3)no2)nn1Cc1cc[nH+]c(N2CCC(C)CC2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H27F3N6O.C26H29F2N7O3.C26H29F2N7O2.C25H24F2N8O2.C24H25F2N7O3.C24H26F2N6O3.C23H23F2N7O2.C23H25N7O.3C2HF3O2/c1-17-10-12-34(13-11-17)22-5-3-4-20(14-22)16-35-18(2)30-24(32-35)25-31-23(33-36-25)21-8-6-19(7-9-21)15-26(27,28)29;1-18-30-24(25-31-23(33-38-25)20-5-7-22(8-6-20)37-26(2,27)28)32-35(18)17-19-9-10-29-21(16-19)4-3-11-34-12-14-36-15-13-34;1-17-30-23(24-31-22(33-37-24)19-5-7-20(8-6-19)36-26(4,27)28)32-35(17)16-18-9-12-29-21(15-18)34-13-10-25(2,3)11-14-34;1-16-30-23(24-31-22(33-37-24)19-3-5-20(6-4-19)36-25(2,26)27)32-35(16)15-18-7-10-29-21(13-18)34-11-8-17(14-28)9-12-34;1-15-28-22(23-29-21(31-36-23)17-3-5-19(6-4-17)35-24(2,25)26)30-33(15)14-16-7-10-27-20(13-16)32-11-8-18(34)9-12-32;1-16-28-22(30-32(16)15-17-11-12-27-19(14-17)6-4-5-13-33-3)23-29-21(31-35-23)18-7-9-20(10-8-18)34-24(2,25)26;1-15-27-21(29-32(15)14-16-9-10-26-19(13-16)31-11-3-4-12-31)22-28-20(30-34-22)17-5-7-18(8-6-17)33-23(2,24)25;1-16-9-12-29(13-10-16)20-14-18(8-11-24-20)15-30-17(2)25-22(27-30)23-26-21(28-31-23)19-6-4-3-5-7-19;3*3-2(4,5)1(6)7/h3-9,14,17H,10-13,15-16H2,1-2H3;5-10,16H,3-4,11-15,17H2,1-2H3;5-9,12,15H,10-11,13-14,16H2,1-4H3;3-7,10,13,17H,8-9,11-12,15H2,1-2H3;3-7,10,13,18,34H,8-9,11-12,14H2,1-2H3;7-12,14H,4-6,13,15H2,1-3H3;5-10,13H,3-4,11-12,14H2,1-2H3;3-8,11,14,16H,9-10,12-13,15H2,1-2H3;3*(H,6,7)/p-2
InChIKeyYQMFXGFYZUROGF-UHFFFAOYSA-L
XLogP33.58
TPSA909.45 Ų
H-Bond Donors1
H-Bond Acceptors77
Rotatable Bonds60
Heavy Atoms305
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004243.22
LogP ≤ 533.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1077

Analyze 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)?
The IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) (CID 158367638) is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) is COCCCCc1cc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)ccn1.Cc1nc(-c2nc(-c3ccc(CC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(CCCN2CCOCC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C#N)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C)(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(O)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)c1.Cc1nc(-c2nc(-c3ccccc3)no2)nn1Cc1cc[nH+]c(N2CCC(C)CC2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)?
The InChIKey is YQMFXGFYZUROGF-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27F3N6O.C26H29F2N7O3.C26H29F2N7O2.C25H24F2N8O2.C24H25F2N7O3.C24H26F2N6O3.C23H23F2N7O2.C23H25N7O.3C2HF3O2/c1-17-10-12-34(13-11-17)22-5-3-4-20(14-22)16-35-18(2)30-24(32-35)25-31-23(33-36-25)21-8-6-19(7-9-21)15-26(27,28)29;1-18-30-24(25-31-23(33-38-25)20-5-7-22(8-6-20)37-26(2,27)28)32-35(18)17-19-9-10-29-21(16-19)4-3-11-34-12-14-36-15-13-34;1-17-30-23(24-31-22(33-37-24)19-5-7-20(8-6-19)36-26(4,27)28)32-35(17)16-18-9-12-29-21(15-18)34-13-10-25(2,3)11-14-34;1-16-30-23(24-31-22(33-37-24)19-3-5-20(6-4-19)36-25(2,26)27)32-35(16)15-18-7-10-29-21(13-18)34-11-8-17(14-28)9-12-34;1-15-28-22(23-29-21(31-36-23)17-3-5-19(6-4-17)35-24(2,25)26)30-33(15)14-16-7-10-27-20(13-16)32-11-8-18(34)9-12-32;1-16-28-22(30-32(16)15-17-11-12-27-19(14-17)6-4-5-13-33-3)23-29-21(31-35-23)18-7-9-20(10-8-18)34-24(2,25)26;1-15-27-21(29-32(15)14-16-9-10-26-19(13-16)31-11-3-4-12-31)22-28-20(30-34-22)17-5-7-18(8-6-17)33-23(2,24)25;1-16-9-12-29(13-10-16)20-14-18(8-11-24-20)15-30-17(2)25-22(27-30)23-26-21(28-31-23)19-6-4-3-5-7-19;3*3-2(4,5)1(6)7/h3-9,14,17H,10-13,15-16H2,1-2H3;5-10,16H,3-4,11-15,17H2,1-2H3;5-9,12,15H,10-11,13-14,16H2,1-4H3;3-7,10,13,17H,8-9,11-12,15H2,1-2H3;3-7,10,13,18,34H,8-9,11-12,14H2,1-2H3;7-12,14H,4-6,13,15H2,1-3H3;5-10,13H,3-4,11-12,14H2,1-2H3;3-8,11,14,16H,9-10,12-13,15H2,1-2H3;3*(H,6,7)/p-2.
What are the key properties of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)?
3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) has a molecular weight of 4243.22 g/mol, XLogP of 33.58, 60 rotatable bonds, 1 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidine-4-carbonitrile;1-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperidin-4-ol;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;5-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158367638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).