[(2R,3R)-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] 4-hydroxybutanoate

C31H31F3N4O5S — CID 91187227

About [(2R,3R)-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] 4-hydroxybutanoate

[(2R,3R)-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] 4-hydroxybutanoate (PubChem CID 91187227) has the molecular formula C31H31F3N4O5S and a molecular weight of 628.67 g/mol. Its IUPAC name is [(2R,3R)-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] 4-hydroxybutanoate.

Molecular Properties

• Compound Name: [(2R,3R)-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] 4-hydroxybutanoate
• PubChem CID: 91187227
• Molecular Formula: C31H31F3N4O5S
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.20
• IUPAC Name: [(2R,3R)-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] 4-hydroxybutanoate
• SMILES: C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CCCO)c1ccc(F)cc1F
• InChI: InChI=1S/C31H31F3N4O5S/c1-21(44-25-16-41-30(42-17-25)7-3-2-5-23-9-8-22(15-35)13-27(23)33)31(18-38-20-36-19-37-38,43-29(40)6-4-12-39)26-11-10-24(32)14-28(26)34/h2-3,5,7-11,13-14,19-21,25,30,39H,4,6,12,16-18H2,1H3/t21-,25?,30?,31-/m1/s1
• InChIKey: DRZPSGNCYDOGPQ-WBLHDZFGSA-N
• XLogP: 4.91
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-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] 4-hydroxybutanoate?

The IUPAC name of [(2R,3R)-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] 4-hydroxybutanoate (CID 91187227) is [(2R,3R)-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] 4-hydroxybutanoate.

What is the SMILES notation for [(2R,3R)-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] 4-hydroxybutanoate?

The canonical SMILES for [(2R,3R)-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] 4-hydroxybutanoate is C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CCCO)c1ccc(F)cc1F.

What is the InChIKey of [(2R,3R)-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] 4-hydroxybutanoate?

The InChIKey is DRZPSGNCYDOGPQ-WBLHDZFGSA-N. The full InChI is InChI=1S/C31H31F3N4O5S/c1-21(44-25-16-41-30(42-17-25)7-3-2-5-23-9-8-22(15-35)13-27(23)33)31(18-38-20-36-19-37-38,43-29(40)6-4-12-39)26-11-10-24(32)14-28(26)34/h2-3,5,7-11,13-14,19-21,25,30,39H,4,6,12,16-18H2,1H3/t21-,25?,30?,31-/m1/s1.

What are the key properties of [(2R,3R)-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] 4-hydroxybutanoate?

[(2R,3R)-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] 4-hydroxybutanoate has a molecular weight of 628.67 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-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] 4-hydroxybutanoate is sourced from PubChem (CID 91187227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).