2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C83H73F13N14O12S2 — CID 160645152

About 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 160645152) has the molecular formula C83H73F13N14O12S2 and a molecular weight of 1769.69 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• PubChem CID: 160645152
• Molecular Formula: C83H73F13N14O12S2
• Molecular Weight: 1769.69 g/mol
• Exact Mass: 1768.48
• IUPAC Name: 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• SMILES: COc1ccccc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1.CS(=O)(=O)Nc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC(F)(F)C1.Cc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1-c1cscc1C.Nc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC(F)(F)C1
• InChI: InChI=1S/C21H19F5N4O4S.C21H15F3N2O2S.C21H22N4O4.C20H17F5N4O2/c1-35(31,32)29-15-11-13(7-8-16(15)30-10-4-9-20(22,23)12-30)19-27-18(28-34-19)14-5-2-3-6-17(14)33-21(24,25)26;1-12-9-14(7-8-15(12)17-11-29-10-13(17)2)20-25-19(26-28-20)16-5-3-4-6-18(16)27-21(22,23)24;1-13-8-9-14(2)24(13)17-11-10-15(12-18(17)25(26)27)21-22-20(23-29-21)16-6-4-5-7-19(16)28-3;21-19(22)8-3-9-29(11-19)15-7-6-12(10-14(15)26)18-27-17(28-31-18)13-4-1-2-5-16(13)30-20(23,24)25/h2-3,5-8,11,29H,4,9-10,12H2,1H3;3-11H,1-2H3;4-7,10-14H,8-9H2,1-3H3;1-2,4-7,10H,3,8-9,11,26H2
• InChIKey: RJROHZZEZIDTAJ-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 317.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.69
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 160645152) is 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is COc1ccccc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1.CS(=O)(=O)Nc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC(F)(F)C1.Cc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1-c1cscc1C.Nc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC(F)(F)C1.

What is the InChIKey of 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The InChIKey is RJROHZZEZIDTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O4S.C21H15F3N2O2S.C21H22N4O4.C20H17F5N4O2/c1-35(31,32)29-15-11-13(7-8-16(15)30-10-4-9-20(22,23)12-30)19-27-18(28-34-19)14-5-2-3-6-17(14)33-21(24,25)26;1-12-9-14(7-8-15(12)17-11-29-10-13(17)2)20-25-19(26-28-20)16-5-3-4-6-18(16)27-21(22,23)24;1-13-8-9-14(2)24(13)17-11-10-15(12-18(17)25(26)27)21-22-20(23-29-21)16-6-4-5-7-19(16)28-3;21-19(22)8-3-9-29(11-19)15-7-6-12(10-14(15)26)18-27-17(28-31-18)13-4-1-2-5-16(13)30-20(23,24)25/h2-3,5-8,11,29H,4,9-10,12H2,1H3;3-11H,1-2H3;4-7,10-14H,8-9H2,1-3H3;1-2,4-7,10H,3,8-9,11,26H2.

What are the key properties of 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 1769.69 g/mol, XLogP of 21.37, 19 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline;N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 160645152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).