(Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine

C27H26F3N3O2 — CID 45487671

About (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine

(Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine (PubChem CID 45487671) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine.

Molecular Properties

• Compound Name: (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine
• PubChem CID: 45487671
• Molecular Formula: C27H26F3N3O2
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.20
• IUPAC Name: (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine
• SMILES: CCO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H26F3N3O2/c1-2-35-32-26(20-7-8-23(28)24(29)13-20)19-5-3-18(4-6-19)16-33-11-9-27(10-12-33)22-15-31-25(30)14-21(22)17-34-27/h3-8,13-15H,2,9-12,16-17H2,1H3/b32-26-
• InChIKey: CTNRLCXTSKIWEA-FSRJSHLRSA-N
• XLogP: 5.31
• TPSA: 46.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine?

The IUPAC name of (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine (CID 45487671) is (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine.

What is the SMILES notation for (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine?

The canonical SMILES for (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine is CCO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine?

The InChIKey is CTNRLCXTSKIWEA-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-2-35-32-26(20-7-8-23(28)24(29)13-20)19-5-3-18(4-6-19)16-33-11-9-27(10-12-33)22-15-31-25(30)14-21(22)17-34-27/h3-8,13-15H,2,9-12,16-17H2,1H3/b32-26-.

What are the key properties of (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine?

(Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine has a molecular weight of 481.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine is sourced from PubChem (CID 45487671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).