4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile

C31H22F4N6O2 — CID 137350130

About 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile

4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile (PubChem CID 137350130) has the molecular formula C31H22F4N6O2 and a molecular weight of 586.55 g/mol. Its IUPAC name is 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
• PubChem CID: 137350130
• Molecular Formula: C31H22F4N6O2
• Molecular Weight: 586.55 g/mol
• Exact Mass: 586.17
• IUPAC Name: 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccc(COc2ccc(C=Cc3ccc(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
• InChI: InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1
• InChIKey: CHNOUXLXTKTWQU-PMERELPUSA-N
• XLogP: 5.65
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile (CID 137350130) is 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(C=Cc3ccc(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1.

What is the InChIKey of 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile?

The InChIKey is CHNOUXLXTKTWQU-PMERELPUSA-N. The full InChI is InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1.

What are the key properties of 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile?

4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile has a molecular weight of 586.55 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 137350130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).