1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate

C42H50F3N7O9S — CID 72774860

About 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate

1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate (PubChem CID 72774860) has the molecular formula C42H50F3N7O9S and a molecular weight of 885.96 g/mol. Its IUPAC name is 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate
• PubChem CID: 72774860
• Molecular Formula: C42H50F3N7O9S
• Molecular Weight: 885.96 g/mol
• Exact Mass: 885.33
• IUPAC Name: 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate
• SMILES: CC(OC(=O)CCC(=O)NCCN1CCN(CCO)CC1)OC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C42H50F3N7O9S/c1-29(62-34-24-57-40(58-25-34)6-4-3-5-32-8-7-31(23-46)21-36(32)44)42(26-52-28-47-27-49-52,35-10-9-33(43)22-37(35)45)61-41(56)60-30(2)59-39(55)12-11-38(54)48-13-14-50-15-17-51(18-16-50)19-20-53/h3-10,21-22,27-30,34,40,53H,11-20,24-26H2,1-2H3,(H,48,54)
• InChIKey: QFRGLUFQNXGCRL-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 190.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.96
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate?

The IUPAC name of 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate (CID 72774860) is 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate.

What is the SMILES notation for 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate?

The canonical SMILES for 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate is CC(OC(=O)CCC(=O)NCCN1CCN(CCO)CC1)OC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1.

What is the InChIKey of 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate?

The InChIKey is QFRGLUFQNXGCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F3N7O9S/c1-29(62-34-24-57-40(58-25-34)6-4-3-5-32-8-7-31(23-46)21-36(32)44)42(26-52-28-47-27-49-52,35-10-9-33(43)22-37(35)45)61-41(56)60-30(2)59-39(55)12-11-38(54)48-13-14-50-15-17-51(18-16-50)19-20-53/h3-10,21-22,27-30,34,40,53H,11-20,24-26H2,1-2H3,(H,48,54).

What are the key properties of 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate?

1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate has a molecular weight of 885.96 g/mol, XLogP of 4.14, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]oxycarbonyloxyethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 72774860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).