2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

C26H26F4N4O3S — CID 171759504

About 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 171759504) has the molecular formula C26H26F4N4O3S and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 171759504
• Molecular Formula: C26H26F4N4O3S
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.17
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: O=S1(=O)CCN(c2ccc(C34CC(C(F)(F)C(O)(Cn5cncn5)c5ccc(F)cc5F)(C3)C4)cc2)CC1
• InChI: InChI=1S/C26H26F4N4O3S/c27-19-3-6-21(22(28)11-19)25(35,15-34-17-31-16-32-34)26(29,30)24-12-23(13-24,14-24)18-1-4-20(5-2-18)33-7-9-38(36,37)10-8-33/h1-6,11,16-17,35H,7-10,12-15H2
• InChIKey: XXPMNLDCEDLCMY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 171759504) is 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is O=S1(=O)CCN(c2ccc(C34CC(C(F)(F)C(O)(Cn5cncn5)c5ccc(F)cc5F)(C3)C4)cc2)CC1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is XXPMNLDCEDLCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O3S/c27-19-3-6-21(22(28)11-19)25(35,15-34-17-31-16-32-34)26(29,30)24-12-23(13-24,14-24)18-1-4-20(5-2-18)33-7-9-38(36,37)10-8-33/h1-6,11,16-17,35H,7-10,12-15H2.

What are the key properties of 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 550.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).