[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate

C28H25F3N4O5S — CID 173142734

About [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate

[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate (PubChem CID 173142734) has the molecular formula C28H25F3N4O5S and a molecular weight of 586.59 g/mol. Its IUPAC name is [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate
• PubChem CID: 173142734
• Molecular Formula: C28H25F3N4O5S
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.15
• IUPAC Name: [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate
• SMILES: CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OC(=O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H25F3N4O5S/c1-18(28(40-27(36)37,15-35-17-33-16-34-35)23-9-8-21(29)11-25(23)31)41-22-13-38-26(39-14-22)5-3-2-4-20-7-6-19(12-32)10-24(20)30/h2-11,16-18,22,26H,13-15H2,1H3,(H,36,37)
• InChIKey: YUQMZUBPAKLTMS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate?

The IUPAC name of [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate (CID 173142734) is [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate.

What is the SMILES notation for [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate?

The canonical SMILES for [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate is CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OC(=O)O)c1ccc(F)cc1F.

What is the InChIKey of [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate?

The InChIKey is YUQMZUBPAKLTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O5S/c1-18(28(40-27(36)37,15-35-17-33-16-34-35)23-9-8-21(29)11-25(23)31)41-22-13-38-26(39-14-22)5-3-2-4-20-7-6-19(12-32)10-24(20)30/h2-11,16-18,22,26H,13-15H2,1H3,(H,36,37).

What are the key properties of [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate?

[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate has a molecular weight of 586.59 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate is sourced from PubChem (CID 173142734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).