1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]

C25H23ClF2N2O — CID 66873181

About 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]

1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] (PubChem CID 66873181) has the molecular formula C25H23ClF2N2O and a molecular weight of 440.92 g/mol. Its IUPAC name is 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine].

Molecular Properties

• Compound Name: 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
• PubChem CID: 66873181
• Molecular Formula: C25H23ClF2N2O
• Molecular Weight: 440.92 g/mol
• Exact Mass: 440.15
• IUPAC Name: 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
• SMILES: Fc1ccc(C(Cl)c2ccc(CN3CCC4(CC3)OCc3ccncc34)cc2)cc1F
• InChI: InChI=1S/C25H23ClF2N2O/c26-24(19-5-6-22(27)23(28)13-19)18-3-1-17(2-4-18)15-30-11-8-25(9-12-30)21-14-29-10-7-20(21)16-31-25/h1-7,10,13-14,24H,8-9,11-12,15-16H2
• InChIKey: UXQHFNVVGDRIAD-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.92
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]?

The IUPAC name of 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] (CID 66873181) is 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine].

What is the SMILES notation for 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]?

The canonical SMILES for 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] is Fc1ccc(C(Cl)c2ccc(CN3CCC4(CC3)OCc3ccncc34)cc2)cc1F.

What is the InChIKey of 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]?

The InChIKey is UXQHFNVVGDRIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O/c26-24(19-5-6-22(27)23(28)13-19)18-3-1-17(2-4-18)15-30-11-8-25(9-12-30)21-14-29-10-7-20(21)16-31-25/h1-7,10,13-14,24H,8-9,11-12,15-16H2.

What are the key properties of 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]?

1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] has a molecular weight of 440.92 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine] is sourced from PubChem (CID 66873181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).