4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile

C28H28F2N4O3 — CID 139793681

About 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile

4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile (PubChem CID 139793681) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile
• PubChem CID: 139793681
• Molecular Formula: C28H28F2N4O3
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.21
• IUPAC Name: 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile
• SMILES: C[C@@H](CC1COC(/C=C/C=C/c2ccc(C#N)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C28H28F2N4O3/c1-20(28(35,17-34-19-32-18-33-34)25-11-10-24(29)13-26(25)30)12-23-15-36-27(37-16-23)5-3-2-4-21-6-8-22(14-31)9-7-21/h2-11,13,18-20,23,27,35H,12,15-17H2,1H3/b4-2+,5-3+/t20-,23?,27?,28+/m0/s1
• InChIKey: UEVDQCKQIKCLSB-UJWSCSSYSA-N
• XLogP: 4.60
• TPSA: 93.19 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	506.55
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile?

The IUPAC name of 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile (CID 139793681) is 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile.

What is the SMILES notation for 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile?

The canonical SMILES for 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile is C[C@@H](CC1COC(/C=C/C=C/c2ccc(C#N)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile?

The InChIKey is UEVDQCKQIKCLSB-UJWSCSSYSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c1-20(28(35,17-34-19-32-18-33-34)25-11-10-24(29)13-26(25)30)12-23-15-36-27(37-16-23)5-3-2-4-21-6-8-22(14-31)9-7-21/h2-11,13,18-20,23,27,35H,12,15-17H2,1H3/b4-2+,5-3+/t20-,23?,27?,28+/m0/s1.

What are the key properties of 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile?

4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile has a molecular weight of 506.55 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 139793681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).