(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid

C72H60F6N4O7 — CID 159480139

About (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid

(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid (PubChem CID 159480139) has the molecular formula C72H60F6N4O7 and a molecular weight of 1207.28 g/mol. Its IUPAC name is (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
• PubChem CID: 159480139
• Molecular Formula: C72H60F6N4O7
• Molecular Weight: 1207.28 g/mol
• Exact Mass: 1206.44
• IUPAC Name: (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
• SMILES: CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cccc(F)c3)c2o1.O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cccc(F)c3)c2o1.O=C(O)/C=C/c1cccnc1
• InChI: InChI=1S/C36H29F3N2O3.C28H24F3NO2.C8H7NO2/c37-30-5-1-4-27(20-30)33-22-28(25-7-9-26(10-8-25)35(43)41-17-14-36(38,39)15-18-41)19-29-21-32(44-34(29)33)13-12-31(42)11-6-24-3-2-16-40-23-24;1-2-24-16-22-14-21(17-25(26(22)34-24)20-4-3-5-23(29)15-20)18-6-8-19(9-7-18)27(33)32-12-10-28(30,31)11-13-32;10-8(11)4-3-7-2-1-5-9-6-7/h1-11,16,19-23H,12-15,17-18H2;3-9,14-17H,2,10-13H2,1H3;1-6H,(H,10,11)/b11-6+;;4-3+
• InChIKey: LWXBTUMUICGJHL-GNBMNIEISA-N
• XLogP: 16.91
• TPSA: 147.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.28
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid?

The IUPAC name of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid (CID 159480139) is (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid.

What is the SMILES notation for (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid?

The canonical SMILES for (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid is CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cccc(F)c3)c2o1.O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cccc(F)c3)c2o1.O=C(O)/C=C/c1cccnc1.

What is the InChIKey of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid?

The InChIKey is LWXBTUMUICGJHL-GNBMNIEISA-N. The full InChI is InChI=1S/C36H29F3N2O3.C28H24F3NO2.C8H7NO2/c37-30-5-1-4-27(20-30)33-22-28(25-7-9-26(10-8-25)35(43)41-17-14-36(38,39)15-18-41)19-29-21-32(44-34(29)33)13-12-31(42)11-6-24-3-2-16-40-23-24;1-2-24-16-22-14-21(17-25(26(22)34-24)20-4-3-5-23(29)15-20)18-6-8-19(9-7-18)27(33)32-12-10-28(30,31)11-13-32;10-8(11)4-3-7-2-1-5-9-6-7/h1-11,16,19-23H,12-15,17-18H2;3-9,14-17H,2,10-13H2,1H3;1-6H,(H,10,11)/b11-6+;;4-3+.

What are the key properties of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid?

(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid has a molecular weight of 1207.28 g/mol, XLogP of 16.91, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid is sourced from PubChem (CID 159480139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).