[(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate

C44H45F3N6O7S — CID 58885425

About [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate

[(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate (PubChem CID 58885425) has the molecular formula C44H45F3N6O7S and a molecular weight of 858.94 g/mol. Its IUPAC name is [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate
• PubChem CID: 58885425
• Molecular Formula: C44H45F3N6O7S
• Molecular Weight: 858.94 g/mol
• Exact Mass: 858.30
• IUPAC Name: [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate
• SMILES: C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)c1ccccc1COC(=O)CCC(=O)N1CCN(C)CC1)c1ccc(F)cc1F
• InChI: InChI=1S/C44H45F3N6O7S/c1-30(61-35-25-58-42(59-26-35)10-6-4-7-32-12-11-31(23-48)21-38(32)46)44(27-53-29-49-28-50-53,37-14-13-34(45)22-39(37)47)60-43(56)36-9-5-3-8-33(36)24-57-41(55)16-15-40(54)52-19-17-51(2)18-20-52/h3-14,21-22,28-30,35,42H,15-20,24-27H2,1-2H3/b7-4+,10-6+/t30-,35?,42?,44-/m1/s1
• InChIKey: UHTDZIOCGLHDSI-CTXRZVFHSA-N
• XLogP: 6.05
• TPSA: 149.11 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.94
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate?

The IUPAC name of [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate (CID 58885425) is [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate.

What is the SMILES notation for [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate?

The canonical SMILES for [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate is C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)c1ccccc1COC(=O)CCC(=O)N1CCN(C)CC1)c1ccc(F)cc1F.

What is the InChIKey of [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate?

The InChIKey is UHTDZIOCGLHDSI-CTXRZVFHSA-N. The full InChI is InChI=1S/C44H45F3N6O7S/c1-30(61-35-25-58-42(59-26-35)10-6-4-7-32-12-11-31(23-48)21-38(32)46)44(27-53-29-49-28-50-53,37-14-13-34(45)22-39(37)47)60-43(56)36-9-5-3-8-33(36)24-57-41(55)16-15-40(54)52-19-17-51(2)18-20-52/h3-14,21-22,28-30,35,42H,15-20,24-27H2,1-2H3/b7-4+,10-6+/t30-,35?,42?,44-/m1/s1.

What are the key properties of [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate?

[(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate has a molecular weight of 858.94 g/mol, XLogP of 6.05, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[[2-[(1E,3E)-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-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]benzoate is sourced from PubChem (CID 58885425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).