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

C25H22F7N3O3 — CID 171759956

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

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759956) has the molecular formula C25H22F7N3O3 and a molecular weight of 545.46 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• PubChem CID: 171759956
• Molecular Formula: C25H22F7N3O3
• Molecular Weight: 545.46 g/mol
• Exact Mass: 545.15
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• SMILES: O[C@H](COc1ccc(C23CC(C(F)(F)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)(C2)C3)cc1)C(F)(F)F
• InChI: InChI=1S/C25H22F7N3O3/c26-16-3-6-18(19(27)7-16)23(37,12-35-14-33-13-34-35)25(31,32)22-9-21(10-22,11-22)15-1-4-17(5-2-15)38-8-20(36)24(28,29)30/h1-7,13-14,20,36-37H,8-12H2/t20-,21?,22?,23+/m1/s1
• InChIKey: QADVZVABTMBDQD-PLYUQDFWSA-N
• XLogP: 4.50
• TPSA: 80.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759956) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

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

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is O[C@H](COc1ccc(C23CC(C(F)(F)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)(C2)C3)cc1)C(F)(F)F.

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

The InChIKey is QADVZVABTMBDQD-PLYUQDFWSA-N. The full InChI is InChI=1S/C25H22F7N3O3/c26-16-3-6-18(19(27)7-16)23(37,12-35-14-33-13-34-35)25(31,32)22-9-21(10-22,11-22)15-1-4-17(5-2-15)38-8-20(36)24(28,29)30/h1-7,13-14,20,36-37H,8-12H2/t20-,21?,22?,23+/m1/s1.

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

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 545.46 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).