(2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol

C25H24F6N4O3 — CID 171758964

About (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol

(2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol (PubChem CID 171758964) has the molecular formula C25H24F6N4O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol
• PubChem CID: 171758964
• Molecular Formula: C25H24F6N4O3
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.18
• IUPAC Name: (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol
• SMILES: O[C@@H](COc1ccc(C23CC(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)CC(F)F
• InChI: InChI=1S/C25H24F6N4O3/c26-16-3-6-19(20(27)7-16)24(37,13-35-14-32-33-34-35)25(30,31)23-10-22(11-23,12-23)15-1-4-18(5-2-15)38-9-17(36)8-21(28)29/h1-7,14,17,21,36-37H,8-13H2/t17-,22?,23?,24+/m1/s1
• InChIKey: KWLYQIRQHWGEKI-HDMKVRJXSA-N
• XLogP: 3.99
• TPSA: 93.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol?

The IUPAC name of (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol (CID 171758964) is (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol.

What is the SMILES notation for (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol?

The canonical SMILES for (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol is O[C@@H](COc1ccc(C23CC(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)CC(F)F.

What is the InChIKey of (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol?

The InChIKey is KWLYQIRQHWGEKI-HDMKVRJXSA-N. The full InChI is InChI=1S/C25H24F6N4O3/c26-16-3-6-19(20(27)7-16)24(37,13-35-14-32-33-34-35)25(30,31)23-10-22(11-23,12-23)15-1-4-18(5-2-15)38-9-17(36)8-21(28)29/h1-7,14,17,21,36-37H,8-13H2/t17-,22?,23?,24+/m1/s1.

What are the key properties of (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol?

(2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol has a molecular weight of 542.48 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol is sourced from PubChem (CID 171758964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).