5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one

C165H116F30N21O14S7+ — CID 159038266

IUPAC5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCOC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.CSc1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.N#Cc1cccc(-c2coc(Cc3cccc(C(F)(F)F)c3)n2)c1.O=c1cc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)cc[nH]1.O=c1cc(-c2nc(Cc3cccc(C(F)(F)F)c3)no2)cc[nH]1.O=c1cc(-c2nsc(Cc3cccc(C(F)(F)F)c3)n2)cc[nH]1.O=c1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)[nH]1.OCc1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.O[n+]1cccc(-c2cc(Cc3cccc(C(F)(F)F)c3)no2)c1.[O-][n+]1cccc(-c2csc(Cc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H11F3N2O.C18H14F3NOS.C18H14F3NS2.C17H12F3N3O3S.C16H12F3N2O2.C16H11F3N2O2.2C16H11F3N2OS.C15H10F3N3O2.C15H10F3N3OS/c19-18(20,21)15-6-2-3-12(8-15)9-17-23-16(11-24-17)14-5-1-4-13(7-14)10-22;19-18(20,21)15-6-2-3-12(8-15)9-17-22-16(11-24-17)14-5-1-4-13(7-14)10-23;1-23-15-7-3-5-13(10-15)16-11-24-17(22-16)9-12-4-2-6-14(8-12)18(19,20)21;1-26-15(24)11-5-10(7-23(25)8-11)14-9-27-16(22-14)21-13-4-2-3-12(6-13)17(18,19)20;17-16(18,19)13-5-1-3-11(7-13)8-14-9-15(23-20-14)12-4-2-6-21(22)10-12;17-16(18,19)12-3-1-2-10(6-12)7-15-21-9-13(23-15)11-4-5-20-14(22)8-11;17-16(18,19)11-4-1-3-10(7-11)8-15-21-13(9-23-15)12-5-2-6-14(22)20-12;17-16(18,19)13-5-3-11(4-6-13)8-15-20-14(10-23-15)12-2-1-7-21(22)9-12;16-15(17,18)11-3-1-2-9(6-11)7-12-20-14(23-21-12)10-4-5-19-13(22)8-10;16-15(17,18)11-3-1-2-9(6-11)7-13-20-14(21-23-13)10-4-5-19-12(22)8-10/h1-8,11H,9H2;1-8,11,23H,9-10H2;2-8,10-11H,9H2,1H3;2-9H,1H3,(H,21,22);1-7,9-10,22H,8H2;1-6,8-9H,7H2,(H,20,22);1-7,9H,8H2,(H,20,22);1-7,9-10H,8H2;2*1-6,8H,7H2,(H,19,22)/q;;;;+1;;;;;
InChIKeyJVSMARYDGVIEHV-UHFFFAOYSA-N
MW3411.28 g/mol
LogP41.68
Rot. Bonds33

About 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one

5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one (PubChem CID 159038266) has the molecular formula C165H116F30N21O14S7+ and a molecular weight of 3411.28 g/mol. Its IUPAC name is 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one
PubChem CID159038266
Molecular FormulaC165H116F30N21O14S7+
Molecular Weight3411.28 g/mol
Exact Mass3408.66
IUPAC Name5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCOC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.CSc1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.N#Cc1cccc(-c2coc(Cc3cccc(C(F)(F)F)c3)n2)c1.O=c1cc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)cc[nH]1.O=c1cc(-c2nc(Cc3cccc(C(F)(F)F)c3)no2)cc[nH]1.O=c1cc(-c2nsc(Cc3cccc(C(F)(F)F)c3)n2)cc[nH]1.O=c1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)[nH]1.OCc1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.O[n+]1cccc(-c2cc(Cc3cccc(C(F)(F)F)c3)no2)c1.[O-][n+]1cccc(-c2csc(Cc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H11F3N2O.C18H14F3NOS.C18H14F3NS2.C17H12F3N3O3S.C16H12F3N2O2.C16H11F3N2O2.2C16H11F3N2OS.C15H10F3N3O2.C15H10F3N3OS/c19-18(20,21)15-6-2-3-12(8-15)9-17-23-16(11-24-17)14-5-1-4-13(7-14)10-22;19-18(20,21)15-6-2-3-12(8-15)9-17-22-16(11-24-17)14-5-1-4-13(7-14)10-23;1-23-15-7-3-5-13(10-15)16-11-24-17(22-16)9-12-4-2-6-14(8-12)18(19,20)21;1-26-15(24)11-5-10(7-23(25)8-11)14-9-27-16(22-14)21-13-4-2-3-12(6-13)17(18,19)20;17-16(18,19)13-5-1-3-11(7-13)8-14-9-15(23-20-14)12-4-2-6-21(22)10-12;17-16(18,19)12-3-1-2-10(6-12)7-15-21-9-13(23-15)11-4-5-20-14(22)8-11;17-16(18,19)11-4-1-3-10(7-11)8-15-21-13(9-23-15)12-5-2-6-14(22)20-12;17-16(18,19)13-5-3-11(4-6-13)8-15-20-14(10-23-15)12-2-1-7-21(22)9-12;16-15(17,18)11-3-1-2-9(6-11)7-12-20-14(23-21-12)10-4-5-19-13(22)8-10;16-15(17,18)11-3-1-2-9(6-11)7-13-20-14(21-23-13)10-4-5-19-12(22)8-10/h1-8,11H,9H2;1-8,11,23H,9-10H2;2-8,10-11H,9H2,1H3;2-9H,1H3,(H,21,22);1-7,9-10,22H,8H2;1-6,8-9H,7H2,(H,20,22);1-7,9H,8H2,(H,20,22);1-7,9-10H,8H2;2*1-6,8H,7H2,(H,19,22)/q;;;;+1;;;;;
InChIKeyJVSMARYDGVIEHV-UHFFFAOYSA-N
XLogP41.68
TPSA499.02 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds33
Heavy Atoms237
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003411.28
LogP ≤ 541.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one (CID 159038266) is 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one is COC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.CSc1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.N#Cc1cccc(-c2coc(Cc3cccc(C(F)(F)F)c3)n2)c1.O=c1cc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)cc[nH]1.O=c1cc(-c2nc(Cc3cccc(C(F)(F)F)c3)no2)cc[nH]1.O=c1cc(-c2nsc(Cc3cccc(C(F)(F)F)c3)n2)cc[nH]1.O=c1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)[nH]1.OCc1cccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.O[n+]1cccc(-c2cc(Cc3cccc(C(F)(F)F)c3)no2)c1.[O-][n+]1cccc(-c2csc(Cc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The InChIKey is JVSMARYDGVIEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O.C18H14F3NOS.C18H14F3NS2.C17H12F3N3O3S.C16H12F3N2O2.C16H11F3N2O2.2C16H11F3N2OS.C15H10F3N3O2.C15H10F3N3OS/c19-18(20,21)15-6-2-3-12(8-15)9-17-23-16(11-24-17)14-5-1-4-13(7-14)10-22;19-18(20,21)15-6-2-3-12(8-15)9-17-22-16(11-24-17)14-5-1-4-13(7-14)10-23;1-23-15-7-3-5-13(10-15)16-11-24-17(22-16)9-12-4-2-6-14(8-12)18(19,20)21;1-26-15(24)11-5-10(7-23(25)8-11)14-9-27-16(22-14)21-13-4-2-3-12(6-13)17(18,19)20;17-16(18,19)13-5-1-3-11(7-13)8-14-9-15(23-20-14)12-4-2-6-21(22)10-12;17-16(18,19)12-3-1-2-10(6-12)7-15-21-9-13(23-15)11-4-5-20-14(22)8-11;17-16(18,19)11-4-1-3-10(7-11)8-15-21-13(9-23-15)12-5-2-6-14(22)20-12;17-16(18,19)13-5-3-11(4-6-13)8-15-20-14(10-23-15)12-2-1-7-21(22)9-12;16-15(17,18)11-3-1-2-9(6-11)7-12-20-14(23-21-12)10-4-5-19-13(22)8-10;16-15(17,18)11-3-1-2-9(6-11)7-13-20-14(21-23-13)10-4-5-19-12(22)8-10/h1-8,11H,9H2;1-8,11,23H,9-10H2;2-8,10-11H,9H2,1H3;2-9H,1H3,(H,21,22);1-7,9-10,22H,8H2;1-6,8-9H,7H2,(H,20,22);1-7,9H,8H2,(H,20,22);1-7,9-10H,8H2;2*1-6,8H,7H2,(H,19,22)/q;;;;+1;;;;;.
What are the key properties of 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one has a molecular weight of 3411.28 g/mol, XLogP of 41.68, 33 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;methyl 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate;4-(3-methylsulfanylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-(1-oxidopyridin-1-ium-3-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one;3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile;4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one;[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]phenyl]methanol;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 159038266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).