1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile

C26H23F4N5O2 — CID 171759663

About 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile

1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile (PubChem CID 171759663) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 171759663
• Molecular Formula: C26H23F4N5O2
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.18
• IUPAC Name: 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(COc2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC1
• InChI: InChI=1S/C26H23F4N5O2/c27-18-3-6-20(21(28)9-18)25(36,14-35-16-32-33-34-35)26(29,30)24-10-23(11-24,12-24)17-1-4-19(5-2-17)37-15-22(13-31)7-8-22/h1-6,9,16,36H,7-8,10-12,14-15H2/t23?,24?,25-/m1/s1
• InChIKey: IYGHWYMHJLFEOS-DDJHWDJXSA-N
• XLogP: 4.28
• TPSA: 96.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile (CID 171759663) is 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile is N#CC1(COc2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC1.

What is the InChIKey of 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile?

The InChIKey is IYGHWYMHJLFEOS-DDJHWDJXSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c27-18-3-6-20(21(28)9-18)25(36,14-35-16-32-33-34-35)26(29,30)24-10-23(11-24,12-24)17-1-4-19(5-2-17)37-15-22(13-31)7-8-22/h1-6,9,16,36H,7-8,10-12,14-15H2/t23?,24?,25-/m1/s1.

What are the key properties of 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile?

1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile has a molecular weight of 513.50 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171759663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).