4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol

C37H50F2N2O — CID 10008352

IUPAC4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H50F2N2O/c1-36(2,3)33-24-27(25-34(35(33)42)37(4,5)6)26-41-22-20-40(21-23-41)19-9-7-8-10-32(28-11-15-30(38)16-12-28)29-13-17-31(39)18-14-29/h11-18,24-25,32,42H,7-10,19-23,26H2,1-6H3
InChIKeyAMMLIKZUXHUTJS-UHFFFAOYSA-N
MW576.82 g/mol
LogP8.78
Rot. Bonds10

About 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol

4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol (PubChem CID 10008352) has the molecular formula C37H50F2N2O and a molecular weight of 576.82 g/mol. Its IUPAC name is 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol
PubChem CID10008352
Molecular FormulaC37H50F2N2O
Molecular Weight576.82 g/mol
Exact Mass576.39
IUPAC Name4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H50F2N2O/c1-36(2,3)33-24-27(25-34(35(33)42)37(4,5)6)26-41-22-20-40(21-23-41)19-9-7-8-10-32(28-11-15-30(38)16-12-28)29-13-17-31(39)18-14-29/h11-18,24-25,32,42H,7-10,19-23,26H2,1-6H3
InChIKeyAMMLIKZUXHUTJS-UHFFFAOYSA-N
XLogP8.78
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol (CID 10008352) is 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol?
The InChIKey is AMMLIKZUXHUTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F2N2O/c1-36(2,3)33-24-27(25-34(35(33)42)37(4,5)6)26-41-22-20-40(21-23-41)19-9-7-8-10-32(28-11-15-30(38)16-12-28)29-13-17-31(39)18-14-29/h11-18,24-25,32,42H,7-10,19-23,26H2,1-6H3.
What are the key properties of 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol?
4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol has a molecular weight of 576.82 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 10008352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).