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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate

C39H40F3N5O12S2 — CID 139988899

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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate

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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate (PubChem CID 139988899) has the molecular formula C39H40F3N5O12S2 and a molecular weight of 891.90 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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate.

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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate
• PubChem CID: 139988899
• Molecular Formula: C39H40F3N5O12S2
• Molecular Weight: 891.90 g/mol
• Exact Mass: 891.21
• 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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate
• SMILES: CC(OC(=O)C=CC(=O)N1CCC(OS(=O)(=O)O)CC1)OC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C39H40F3N5O12S2/c1-25(60-31-20-54-37(55-21-31)6-4-3-5-28-8-7-27(19-43)17-33(28)41)39(22-47-24-44-23-45-47,32-10-9-29(40)18-34(32)42)58-38(50)57-26(2)56-36(49)12-11-35(48)46-15-13-30(14-16-46)59-61(51,52)53/h3-12,17-18,23-26,30-31,37H,13-16,20-22H2,1-2H3,(H,51,52,53)
• InChIKey: UDIAGHWJXHEUBF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 218.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.90
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate?

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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate (CID 139988899) 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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate.

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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate?

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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate is CC(OC(=O)C=CC(=O)N1CCC(OS(=O)(=O)O)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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate?

The InChIKey is UDIAGHWJXHEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N5O12S2/c1-25(60-31-20-54-37(55-21-31)6-4-3-5-28-8-7-27(19-43)17-33(28)41)39(22-47-24-44-23-45-47,32-10-9-29(40)18-34(32)42)58-38(50)57-26(2)56-36(49)12-11-35(48)46-15-13-30(14-16-46)59-61(51,52)53/h3-12,17-18,23-26,30-31,37H,13-16,20-22H2,1-2H3,(H,51,52,53).

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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate?

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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate has a molecular weight of 891.90 g/mol, XLogP of 5.00, 16 rotatable bonds, 1 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-oxo-4-(4-sulfooxypiperidin-1-yl)but-2-enoate is sourced from PubChem (CID 139988899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).