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

C62H52F10N4O7 — CID 163476802

About (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-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-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid (PubChem CID 163476802) has the molecular formula C62H52F10N4O7 and a molecular weight of 1155.10 g/mol. Its IUPAC name is (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-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-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
• PubChem CID: 163476802
• Molecular Formula: C62H52F10N4O7
• Molecular Weight: 1155.10 g/mol
• Exact Mass: 1154.37
• IUPAC Name: (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-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(C(F)(F)F)c2o1.O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(C(F)(F)F)c2o1.O=C(O)/C=C/c1cccnc1
• InChI: InChI=1S/C31H25F5N2O3.C23H20F5NO2.C8H7NO2/c32-30(33)11-14-38(15-12-30)29(40)22-6-4-21(5-7-22)23-16-24-17-26(41-28(24)27(18-23)31(34,35)36)10-9-25(39)8-3-20-2-1-13-37-19-20;1-2-18-12-17-11-16(13-19(20(17)31-18)23(26,27)28)14-3-5-15(6-4-14)21(30)29-9-7-22(24,25)8-10-29;10-8(11)4-3-7-2-1-5-9-6-7/h1-8,13,16-19H,9-12,14-15H2;3-6,11-13H,2,7-10H2,1H3;1-6H,(H,10,11)/b8-3+;;4-3+
• InChIKey: CBDBGWFORVCXFT-ANZDSNTLSA-N
• XLogP: 15.33
• TPSA: 147.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.10
LogP ≤ 5	15.33
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-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-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-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid (CID 163476802) is (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-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-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-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-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-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(C(F)(F)F)c2o1.O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(C(F)(F)F)c2o1.O=C(O)/C=C/c1cccnc1.

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

The InChIKey is CBDBGWFORVCXFT-ANZDSNTLSA-N. The full InChI is InChI=1S/C31H25F5N2O3.C23H20F5NO2.C8H7NO2/c32-30(33)11-14-38(15-12-30)29(40)22-6-4-21(5-7-22)23-16-24-17-26(41-28(24)27(18-23)31(34,35)36)10-9-25(39)8-3-20-2-1-13-37-19-20;1-2-18-12-17-11-16(13-19(20(17)31-18)23(26,27)28)14-3-5-15(6-4-14)21(30)29-9-7-22(24,25)8-10-29;10-8(11)4-3-7-2-1-5-9-6-7/h1-8,13,16-19H,9-12,14-15H2;3-6,11-13H,2,7-10H2,1H3;1-6H,(H,10,11)/b8-3+;;4-3+.

What are the key properties of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-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-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid has a molecular weight of 1155.10 g/mol, XLogP of 15.33, 12 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-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid is sourced from PubChem (CID 163476802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).