(2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C26H26F4N4O3 — CID 171759085

About (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

(2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759085) has the molecular formula C26H26F4N4O3 and a molecular weight of 518.51 g/mol. Its IUPAC name is (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759085
• Molecular Formula: C26H26F4N4O3
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.19
• IUPAC Name: (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: O[C@H](COc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)C1CC1
• InChI: InChI=1S/C26H26F4N4O3/c27-18-5-8-20(21(28)9-18)25(36,14-34-15-31-32-33-34)26(29,30)24-11-23(12-24,13-24)17-3-6-19(7-4-17)37-10-22(35)16-1-2-16/h3-9,15-16,22,35-36H,1-2,10-14H2/t22-,23?,24?,25-/m1/s1
• InChIKey: BHVXLSDGKANLFB-WXPCENJTSA-N
• XLogP: 3.75
• TPSA: 93.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 171759085) is (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is O[C@H](COc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)C1CC1.

What is the InChIKey of (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is BHVXLSDGKANLFB-WXPCENJTSA-N. The full InChI is InChI=1S/C26H26F4N4O3/c27-18-5-8-20(21(28)9-18)25(36,14-34-15-31-32-33-34)26(29,30)24-11-23(12-24,13-24)17-3-6-19(7-4-17)37-10-22(35)16-1-2-16/h3-9,15-16,22,35-36H,1-2,10-14H2/t22-,23?,24?,25-/m1/s1.

What are the key properties of (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

(2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 518.51 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).