3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide

C196H179F18N59O25 — CID 160875530

IUPAC3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)c1.COCCCCc1nccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)n1.COc1nccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)n1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc2c(c1)nnn2C.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc2ccccc2n1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(=O)NC(C)C)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(=O)O)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(N)=O)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)n1
InChIInChI=1S/C24H24F2N6O3.C23H25F2N7O3.C23H18F2N6O2.C22H22F2N8O2.C22H20F2N6O3.C21H18F2N8O2.C21H18F2N6O3.C21H17F2N5O4.C19H17F2N7O3/c1-14(2)27-22(33)18-7-5-6-16(12-18)13-32-15(3)28-21(30-32)23-29-20(31-35-23)17-8-10-19(11-9-17)34-24(4,25)26;1-15-27-21(30-32(15)14-17-11-12-26-19(28-17)6-4-5-13-33-3)22-29-20(31-35-22)16-7-9-18(10-8-16)34-23(2,24)25;1-14-26-21(29-31(14)13-17-10-7-15-5-3-4-6-19(15)27-17)22-28-20(30-33-22)16-8-11-18(12-9-16)32-23(2,24)25;1-14-26-19(29-32(14)13-16-9-10-25-21(27-16)31-11-3-4-12-31)20-28-18(30-34-20)15-5-7-17(8-6-15)33-22(2,23)24;1-13-26-19(28-30(13)12-14-5-4-6-16(11-14)20(31)25-3)21-27-18(29-33-21)15-7-9-17(10-8-15)32-22(2,23)24;1-12-24-19(27-31(12)11-13-4-9-17-16(10-13)26-29-30(17)3)20-25-18(28-33-20)14-5-7-15(8-6-14)32-21(2,22)23;1-12-25-19(27-29(12)11-13-4-3-5-15(10-13)17(24)30)20-26-18(28-32-20)14-6-8-16(9-7-14)31-21(2,22)23;1-12-24-18(26-28(12)11-13-4-3-5-15(10-13)20(29)30)19-25-17(27-32-19)14-6-8-16(9-7-14)31-21(2,22)23;1-11-23-16(26-28(11)10-13-8-9-22-18(24-13)29-3)17-25-15(27-31-17)12-4-6-14(7-5-12)30-19(2,20)21/h5-12,14H,13H2,1-4H3,(H,27,33);7-12H,4-6,13-14H2,1-3H3;3-12H,13H2,1-2H3;5-10H,3-4,11-13H2,1-2H3;4-11H,12H2,1-3H3,(H,25,31);4-10H,11H2,1-3H3;3-10H,11H2,1-2H3,(H2,24,30);3-10H,11H2,1-2H3,(H,29,30);4-9H,10H2,1-3H3
InChIKeySMIMUDJNXRASKL-UHFFFAOYSA-N
MW4102.94 g/mol
LogP35.16
Rot. Bonds66

About 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide

3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 160875530) has the molecular formula C196H179F18N59O25 and a molecular weight of 4102.94 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID160875530
Molecular FormulaC196H179F18N59O25
Molecular Weight4102.94 g/mol
Exact Mass4100.43
IUPAC Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)c1.COCCCCc1nccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)n1.COc1nccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)n1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc2c(c1)nnn2C.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc2ccccc2n1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(=O)NC(C)C)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(=O)O)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(N)=O)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)n1
InChIInChI=1S/C24H24F2N6O3.C23H25F2N7O3.C23H18F2N6O2.C22H22F2N8O2.C22H20F2N6O3.C21H18F2N8O2.C21H18F2N6O3.C21H17F2N5O4.C19H17F2N7O3/c1-14(2)27-22(33)18-7-5-6-16(12-18)13-32-15(3)28-21(30-32)23-29-20(31-35-23)17-8-10-19(11-9-17)34-24(4,25)26;1-15-27-21(30-32(15)14-17-11-12-26-19(28-17)6-4-5-13-33-3)22-29-20(31-35-22)16-7-9-18(10-8-16)34-23(2,24)25;1-14-26-21(29-31(14)13-17-10-7-15-5-3-4-6-19(15)27-17)22-28-20(30-33-22)16-8-11-18(12-9-16)32-23(2,24)25;1-14-26-19(29-32(14)13-16-9-10-25-21(27-16)31-11-3-4-12-31)20-28-18(30-34-20)15-5-7-17(8-6-15)33-22(2,23)24;1-13-26-19(28-30(13)12-14-5-4-6-16(11-14)20(31)25-3)21-27-18(29-33-21)15-7-9-17(10-8-15)32-22(2,23)24;1-12-24-19(27-31(12)11-13-4-9-17-16(10-13)26-29-30(17)3)20-25-18(28-33-20)14-5-7-15(8-6-14)32-21(2,22)23;1-12-25-19(27-29(12)11-13-4-3-5-15(10-13)17(24)30)20-26-18(28-32-20)14-6-8-16(9-7-14)31-21(2,22)23;1-12-24-18(26-28(12)11-13-4-3-5-15(10-13)20(29)30)19-25-17(27-32-19)14-6-8-16(9-7-14)31-21(2,22)23;1-11-23-16(26-28(11)10-13-8-9-22-18(24-13)29-3)17-25-15(27-31-17)12-4-6-14(7-5-12)30-19(2,20)21/h5-12,14H,13H2,1-4H3,(H,27,33);7-12H,4-6,13-14H2,1-3H3;3-12H,13H2,1-2H3;5-10H,3-4,11-13H2,1-2H3;4-11H,12H2,1-3H3,(H,25,31);4-10H,11H2,1-3H3;3-10H,11H2,1-2H3,(H2,24,30);3-10H,11H2,1-2H3,(H,29,30);4-9H,10H2,1-3H3
InChIKeySMIMUDJNXRASKL-UHFFFAOYSA-N
XLogP35.16
TPSA990.97 Ų
H-Bond Donors4
H-Bond Acceptors80
Rotatable Bonds66
Heavy Atoms298
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004102.94
LogP ≤ 535.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1080

Analyze 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide 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-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide (CID 160875530) is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide is CNC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)c1.COCCCCc1nccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)n1.COc1nccc(Cn2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nc2C)n1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc2c(c1)nnn2C.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc2ccccc2n1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(=O)NC(C)C)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(=O)O)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(N)=O)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)n1.
What is the InChIKey of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is SMIMUDJNXRASKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3.C23H25F2N7O3.C23H18F2N6O2.C22H22F2N8O2.C22H20F2N6O3.C21H18F2N8O2.C21H18F2N6O3.C21H17F2N5O4.C19H17F2N7O3/c1-14(2)27-22(33)18-7-5-6-16(12-18)13-32-15(3)28-21(30-32)23-29-20(31-35-23)17-8-10-19(11-9-17)34-24(4,25)26;1-15-27-21(30-32(15)14-17-11-12-26-19(28-17)6-4-5-13-33-3)22-29-20(31-35-22)16-7-9-18(10-8-16)34-23(2,24)25;1-14-26-21(29-31(14)13-17-10-7-15-5-3-4-6-19(15)27-17)22-28-20(30-33-22)16-8-11-18(12-9-16)32-23(2,24)25;1-14-26-19(29-32(14)13-16-9-10-25-21(27-16)31-11-3-4-12-31)20-28-18(30-34-20)15-5-7-17(8-6-15)33-22(2,23)24;1-13-26-19(28-30(13)12-14-5-4-6-16(11-14)20(31)25-3)21-27-18(29-33-21)15-7-9-17(10-8-15)32-22(2,23)24;1-12-24-19(27-31(12)11-13-4-9-17-16(10-13)26-29-30(17)3)20-25-18(28-33-20)14-5-7-15(8-6-14)32-21(2,22)23;1-12-25-19(27-29(12)11-13-4-3-5-15(10-13)17(24)30)20-26-18(28-32-20)14-6-8-16(9-7-14)31-21(2,22)23;1-12-24-18(26-28(12)11-13-4-3-5-15(10-13)20(29)30)19-25-17(27-32-19)14-6-8-16(9-7-14)31-21(2,22)23;1-11-23-16(26-28(11)10-13-8-9-22-18(24-13)29-3)17-25-15(27-31-17)12-4-6-14(7-5-12)30-19(2,20)21/h5-12,14H,13H2,1-4H3,(H,27,33);7-12H,4-6,13-14H2,1-3H3;3-12H,13H2,1-2H3;5-10H,3-4,11-13H2,1-2H3;4-11H,12H2,1-3H3,(H,25,31);4-10H,11H2,1-3H3;3-10H,11H2,1-2H3,(H2,24,30);3-10H,11H2,1-2H3,(H,29,30);4-9H,10H2,1-3H3.
What are the key properties of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide?
3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 4102.94 g/mol, XLogP of 35.16, 66 rotatable bonds, 4 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)pyrimidin-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-methoxypyrimidin-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-methylbenzamide;3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 160875530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).