5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C61H43F12N12O7S3+3 — CID 158214417

About 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 158214417) has the molecular formula C61H43F12N12O7S3+3 and a molecular weight of 1380.27 g/mol. Its IUPAC name is 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• PubChem CID: 158214417
• Molecular Formula: C61H43F12N12O7S3+3
• Molecular Weight: 1380.27 g/mol
• Exact Mass: 1379.23
• IUPAC Name: 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• SMILES: O=[N+]([O-])c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.O[n+]1cccc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)c1.O[n+]1cccc(-c2csc(Cc3cccc(C(F)(F)F)n3)n2)c1.O[n+]1cccc(-c2csc(Cc3cncc(C(F)(F)F)c3)n2)c1
• InChI: InChI=1S/C16H12F3N2O2.C15H9F3N4O3S.2C15H11F3N3OS/c17-16(18,19)13-5-1-3-11(7-13)8-15-20-9-14(23-15)12-4-2-6-21(22)10-12;16-15(17,18)10-2-1-3-11(5-10)19-14-20-13(8-26-14)9-4-12(22(24)25)7-21(23)6-9;16-15(17,18)13-5-1-4-11(19-13)7-14-20-12(9-23-14)10-3-2-6-21(22)8-10;16-15(17,18)12-4-10(6-19-7-12)5-14-20-13(9-23-14)11-2-1-3-21(22)8-11/h1-7,9-10,22H,8H2;1-8H,(H,19,20);1-6,8-9,22H,7H2;1-4,6-9,22H,5H2/q+1;;2*+1
• InChIKey: GCLVJYSOYUWWKS-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 244.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.27
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?

The IUPAC name of 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 158214417) is 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is O=[N+]([O-])c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.O[n+]1cccc(-c2cnc(Cc3cccc(C(F)(F)F)c3)o2)c1.O[n+]1cccc(-c2csc(Cc3cccc(C(F)(F)F)n3)n2)c1.O[n+]1cccc(-c2csc(Cc3cncc(C(F)(F)F)c3)n2)c1.

What is the InChIKey of 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?

The InChIKey is GCLVJYSOYUWWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N2O2.C15H9F3N4O3S.2C15H11F3N3OS/c17-16(18,19)13-5-1-3-11(7-13)8-15-20-9-14(23-15)12-4-2-6-21(22)10-12;16-15(17,18)10-2-1-3-11(5-10)19-14-20-13(8-26-14)9-4-12(22(24)25)7-21(23)6-9;16-15(17,18)13-5-1-4-11(19-13)7-14-20-12(9-23-14)10-3-2-6-21(22)8-10;16-15(17,18)12-4-10(6-19-7-12)5-14-20-13(9-23-14)11-2-1-3-21(22)8-11/h1-7,9-10,22H,8H2;1-8H,(H,19,20);1-6,8-9,22H,7H2;1-4,6-9,22H,5H2/q+1;;2*+1.

What are the key properties of 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?

5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 1380.27 g/mol, XLogP of 14.27, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-hydroxypyridin-1-ium-3-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole;4-(1-hydroxypyridin-1-ium-3-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole;4-(5-nitro-1-oxidopyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 158214417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).