N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide

C34H30F2N4O3 — CID 123832830

About N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide

N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide (PubChem CID 123832830) has the molecular formula C34H30F2N4O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide.

Molecular Properties

• Compound Name: N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide
• PubChem CID: 123832830
• Molecular Formula: C34H30F2N4O3
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide
• SMILES: C=CC=C(C=C)C=CC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1
• InChI: InChI=1S/C34H30F2N4O3/c1-3-5-23(4-2)6-9-31(41)39-22-28-19-27-18-26(20-29(32(27)43-28)24-10-14-37-15-11-24)30-8-7-25(21-38-30)33(42)40-16-12-34(35,36)13-17-40/h3-11,14-15,18-21H,1-2,12-13,16-17,22H2,(H,39,41)
• InChIKey: MIXBJBHFWPYBPA-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide?

The IUPAC name of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide (CID 123832830) is N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide.

What is the SMILES notation for N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide?

The canonical SMILES for N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide is C=CC=C(C=C)C=CC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1.

What is the InChIKey of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide?

The InChIKey is MIXBJBHFWPYBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O3/c1-3-5-23(4-2)6-9-31(41)39-22-28-19-27-18-26(20-29(32(27)43-28)24-10-14-37-15-11-24)30-8-7-25(21-38-30)33(42)40-16-12-34(35,36)13-17-40/h3-11,14-15,18-21H,1-2,12-13,16-17,22H2,(H,39,41).

What are the key properties of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide?

N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide has a molecular weight of 580.64 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-4-ethenylhepta-2,4,6-trienamide is sourced from PubChem (CID 123832830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).