1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol

C26H25F7N2O4S — CID 10145244

About 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol (PubChem CID 10145244) has the molecular formula C26H25F7N2O4S and a molecular weight of 594.55 g/mol. Its IUPAC name is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol
• PubChem CID: 10145244
• Molecular Formula: C26H25F7N2O4S
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.14
• IUPAC Name: 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol
• SMILES: [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C(O)(C3CCCCC3)C(F)(F)F)s2)cc1
• InChI: InChI=1S/C26H25F7N2O4S/c27-23(28)38-19-7-6-16(13-20(19)39-24(29)30)18(12-15-8-10-35(37)11-9-15)21-14-34-22(40-21)25(36,26(31,32)33)17-4-2-1-3-5-17/h6-11,13-14,17-18,23-24,36H,1-5,12H2
• InChIKey: OBPMUWJDCDUFPA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol?

The IUPAC name of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol (CID 10145244) is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol.

What is the SMILES notation for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol?

The canonical SMILES for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol is [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C(O)(C3CCCCC3)C(F)(F)F)s2)cc1.

What is the InChIKey of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol?

The InChIKey is OBPMUWJDCDUFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F7N2O4S/c27-23(28)38-19-7-6-16(13-20(19)39-24(29)30)18(12-15-8-10-35(37)11-9-15)21-14-34-22(40-21)25(36,26(31,32)33)17-4-2-1-3-5-17/h6-11,13-14,17-18,23-24,36H,1-5,12H2.

What are the key properties of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol?

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol has a molecular weight of 594.55 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-cyclohexyl-2,2,2-trifluoroethanol is sourced from PubChem (CID 10145244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).