N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C64H64F6N12O14S2 — CID 159545790

IUPACN-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCC1CCC(C)N1c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1[N+](=O)[O-].COc1ccc(F)cc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1
InChIInChI=1S/C22H24F2N4O6S2.C21H19F3N4O4.C21H21FN4O4/c1-33-19-8-5-4-7-16(19)20-25-21(34-26-20)15-9-10-17(27-12-6-11-22(23,24)14-27)18(13-15)28(35(2,29)30)36(3,31)32;1-12-7-8-13(2)27(12)16-10-9-14(11-17(16)28(29)30)20-25-19(26-32-20)15-5-3-4-6-18(15)31-21(22,23)24;1-12-4-5-13(2)25(12)17-8-6-14(10-18(17)26(27)28)21-23-20(24-30-21)16-11-15(22)7-9-19(16)29-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3;3-6,9-13H,7-8H2,1-2H3;6-13H,4-5H2,1-3H3
InChIKeyMETYYHCKPSASNZ-UHFFFAOYSA-N
MW1403.41 g/mol
LogP13.80
Rot. Bonds17

About N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 159545790) has the molecular formula C64H64F6N12O14S2 and a molecular weight of 1403.41 g/mol. Its IUPAC name is N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound NameN-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID159545790
Molecular FormulaC64H64F6N12O14S2
Molecular Weight1403.41 g/mol
Exact Mass1402.40
IUPAC NameN-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCC1CCC(C)N1c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1[N+](=O)[O-].COc1ccc(F)cc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1
InChIInChI=1S/C22H24F2N4O6S2.C21H19F3N4O4.C21H21FN4O4/c1-33-19-8-5-4-7-16(19)20-25-21(34-26-20)15-9-10-17(27-12-6-11-22(23,24)14-27)18(13-15)28(35(2,29)30)36(3,31)32;1-12-7-8-13(2)27(12)16-10-9-14(11-17(16)28(29)30)20-25-19(26-32-20)15-5-3-4-6-18(15)31-21(22,23)24;1-12-4-5-13(2)25(12)17-8-6-14(10-18(17)26(27)28)21-23-20(24-30-21)16-11-15(22)7-9-19(16)29-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3;3-6,9-13H,7-8H2,1-2H3;6-13H,4-5H2,1-3H3
InChIKeyMETYYHCKPSASNZ-UHFFFAOYSA-N
XLogP13.80
TPSA311.97 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.41
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 159545790) is N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is CC1CCC(C)N1c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1[N+](=O)[O-].COc1ccc(F)cc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1.
What is the InChIKey of N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is METYYHCKPSASNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O6S2.C21H19F3N4O4.C21H21FN4O4/c1-33-19-8-5-4-7-16(19)20-25-21(34-26-20)15-9-10-17(27-12-6-11-22(23,24)14-27)18(13-15)28(35(2,29)30)36(3,31)32;1-12-7-8-13(2)27(12)16-10-9-14(11-17(16)28(29)30)20-25-19(26-32-20)15-5-3-4-6-18(15)31-21(22,23)24;1-12-4-5-13(2)25(12)17-8-6-14(10-18(17)26(27)28)21-23-20(24-30-21)16-11-15(22)7-9-19(16)29-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3;3-6,9-13H,7-8H2,1-2H3;6-13H,4-5H2,1-3H3.
What are the key properties of N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 1403.41 g/mol, XLogP of 13.80, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 159545790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).