[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone

C37H48F2N2O2 — CID 10483558

IUPAC[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H48F2N2O2/c1-36(2,3)32-24-28(25-33(34(32)42)37(4,5)6)35(43)41-22-20-40(21-23-41)19-9-7-8-10-31(26-11-15-29(38)16-12-26)27-13-17-30(39)18-14-27/h11-18,24-25,31,42H,7-10,19-23H2,1-6H3
InChIKeyZUOJOEMYFVKOPG-UHFFFAOYSA-N
MW590.80 g/mol
LogP8.42
Rot. Bonds9

About [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone

[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone (PubChem CID 10483558) has the molecular formula C37H48F2N2O2 and a molecular weight of 590.80 g/mol. Its IUPAC name is [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
PubChem CID10483558
Molecular FormulaC37H48F2N2O2
Molecular Weight590.80 g/mol
Exact Mass590.37
IUPAC Name[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H48F2N2O2/c1-36(2,3)32-24-28(25-33(34(32)42)37(4,5)6)35(43)41-22-20-40(21-23-41)19-9-7-8-10-31(26-11-15-29(38)16-12-26)27-13-17-30(39)18-14-27/h11-18,24-25,31,42H,7-10,19-23H2,1-6H3
InChIKeyZUOJOEMYFVKOPG-UHFFFAOYSA-N
XLogP8.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 58.42
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-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The IUPAC name of [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone (CID 10483558) is [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone.
What is the SMILES notation for [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The canonical SMILES for [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone is CC(C)(C)c1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The InChIKey is ZUOJOEMYFVKOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F2N2O2/c1-36(2,3)32-24-28(25-33(34(32)42)37(4,5)6)35(43)41-22-20-40(21-23-41)19-9-7-8-10-31(26-11-15-29(38)16-12-26)27-13-17-30(39)18-14-27/h11-18,24-25,31,42H,7-10,19-23H2,1-6H3.
What are the key properties of [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone has a molecular weight of 590.80 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone is sourced from PubChem (CID 10483558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).