4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline

C28H32F2N2O — CID 19772101

IUPAC4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline
SMILESCN(c1ccc(F)cc1)C(CCCOc1ccccc1)(c1ccc(F)cc1)C1CCNCC1
InChIInChI=1S/C28H32F2N2O/c1-32(26-14-12-25(30)13-15-26)28(23-16-19-31-20-17-23,22-8-10-24(29)11-9-22)18-5-21-33-27-6-3-2-4-7-27/h2-4,6-15,23,31H,5,16-21H2,1H3
InChIKeyQFFUOLNEIXLXEP-UHFFFAOYSA-N
MW450.57 g/mol
LogP6.16
Rot. Bonds9

About 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline

4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline (PubChem CID 19772101) has the molecular formula C28H32F2N2O and a molecular weight of 450.57 g/mol. Its IUPAC name is 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline.

Molecular Properties

Compound Name4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline
PubChem CID19772101
Molecular FormulaC28H32F2N2O
Molecular Weight450.57 g/mol
Exact Mass450.25
IUPAC Name4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline
SMILESCN(c1ccc(F)cc1)C(CCCOc1ccccc1)(c1ccc(F)cc1)C1CCNCC1
InChIInChI=1S/C28H32F2N2O/c1-32(26-14-12-25(30)13-15-26)28(23-16-19-31-20-17-23,22-8-10-24(29)11-9-22)18-5-21-33-27-6-3-2-4-7-27/h2-4,6-15,23,31H,5,16-21H2,1H3
InChIKeyQFFUOLNEIXLXEP-UHFFFAOYSA-N
XLogP6.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline?
The IUPAC name of 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline (CID 19772101) is 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline.
What is the SMILES notation for 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline?
The canonical SMILES for 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline is CN(c1ccc(F)cc1)C(CCCOc1ccccc1)(c1ccc(F)cc1)C1CCNCC1.
What is the InChIKey of 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline?
The InChIKey is QFFUOLNEIXLXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O/c1-32(26-14-12-25(30)13-15-26)28(23-16-19-31-20-17-23,22-8-10-24(29)11-9-22)18-5-21-33-27-6-3-2-4-7-27/h2-4,6-15,23,31H,5,16-21H2,1H3.
What are the key properties of 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline?
4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline has a molecular weight of 450.57 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline is sourced from PubChem (CID 19772101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).