4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine

C26H30FNO — CID 123739883

IUPAC4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine
SMILESC=CC=CC(=C)OCc1ccc(CN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H30FNO/c1-3-4-5-21(2)29-20-25-8-6-24(7-9-25)19-28-16-14-23(15-17-28)18-22-10-12-26(27)13-11-22/h3-13,23H,1-2,14-20H2
InChIKeyXGKCFAQGWZDLPA-UHFFFAOYSA-N
MW391.53 g/mol
LogP6.05
Rot. Bonds9

About 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine

4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine (PubChem CID 123739883) has the molecular formula C26H30FNO and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine
PubChem CID123739883
Molecular FormulaC26H30FNO
Molecular Weight391.53 g/mol
Exact Mass391.23
IUPAC Name4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine
SMILESC=CC=CC(=C)OCc1ccc(CN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H30FNO/c1-3-4-5-21(2)29-20-25-8-6-24(7-9-25)19-28-16-14-23(15-17-28)18-22-10-12-26(27)13-11-22/h3-13,23H,1-2,14-20H2
InChIKeyXGKCFAQGWZDLPA-UHFFFAOYSA-N
XLogP6.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine (CID 123739883) is 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine is C=CC=CC(=C)OCc1ccc(CN2CCC(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine?
The InChIKey is XGKCFAQGWZDLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO/c1-3-4-5-21(2)29-20-25-8-6-24(7-9-25)19-28-16-14-23(15-17-28)18-22-10-12-26(27)13-11-22/h3-13,23H,1-2,14-20H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine?
4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine has a molecular weight of 391.53 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-[[4-(hexa-1,3,5-trien-2-yloxymethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 123739883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).