[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] 2-[4-(methylamino)butanoyloxymethyl]benzoate

C40H40F3N5O6S — CID 173142889

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] 2-[4-(methylamino)butanoyloxymethyl]benzoate

[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] 2-[4-(methylamino)butanoyloxymethyl]benzoate (PubChem CID 173142889) has the molecular formula C40H40F3N5O6S and a molecular weight of 775.85 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] 2-[4-(methylamino)butanoyloxymethyl]benzoate.

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] 2-[4-(methylamino)butanoyloxymethyl]benzoate
• PubChem CID: 173142889
• Molecular Formula: C40H40F3N5O6S
• Molecular Weight: 775.85 g/mol
• Exact Mass: 775.27
• 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] 2-[4-(methylamino)butanoyloxymethyl]benzoate
• SMILES: CNCCCC(=O)OCc1ccccc1C(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C40H40F3N5O6S/c1-27(55-32-22-52-38(53-23-32)12-6-4-8-29-14-13-28(20-44)18-35(29)42)40(24-48-26-46-25-47-48,34-16-15-31(41)19-36(34)43)54-39(50)33-10-5-3-9-30(33)21-51-37(49)11-7-17-45-2/h3-6,8-10,12-16,18-19,25-27,32,38,45H,7,11,17,21-24H2,1-2H3
• InChIKey: KPUTVASWJBAPCI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 137.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.85
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] 2-[4-(methylamino)butanoyloxymethyl]benzoate?

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] 2-[4-(methylamino)butanoyloxymethyl]benzoate (CID 173142889) 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] 2-[4-(methylamino)butanoyloxymethyl]benzoate.

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] 2-[4-(methylamino)butanoyloxymethyl]benzoate?

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] 2-[4-(methylamino)butanoyloxymethyl]benzoate is CNCCCC(=O)OCc1ccccc1C(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1.

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] 2-[4-(methylamino)butanoyloxymethyl]benzoate?

The InChIKey is KPUTVASWJBAPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N5O6S/c1-27(55-32-22-52-38(53-23-32)12-6-4-8-29-14-13-28(20-44)18-35(29)42)40(24-48-26-46-25-47-48,34-16-15-31(41)19-36(34)43)54-39(50)33-10-5-3-9-30(33)21-51-37(49)11-7-17-45-2/h3-6,8-10,12-16,18-19,25-27,32,38,45H,7,11,17,21-24H2,1-2H3.

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] 2-[4-(methylamino)butanoyloxymethyl]benzoate?

[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] 2-[4-(methylamino)butanoyloxymethyl]benzoate has a molecular weight of 775.85 g/mol, XLogP of 6.50, 17 rotatable bonds, 1 hydrogen bond donors, and 12 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] 2-[4-(methylamino)butanoyloxymethyl]benzoate is sourced from PubChem (CID 173142889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).