1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

C37H48F2N2O2 — CID 10326089

IUPAC1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCC(C)(C)c1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H48F2N2O2/c1-36(2,3)32-23-26(24-33(35(32)43)37(4,5)6)25-40-19-21-41(22-20-40)34(42)10-8-7-9-31(27-11-15-29(38)16-12-27)28-13-17-30(39)18-14-28/h11-18,23-24,31,43H,7-10,19-22,25H2,1-6H3
InChIKeyKAXARLDIZPGNAE-UHFFFAOYSA-N
MW590.80 g/mol
LogP8.30
Rot. Bonds9

About 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (PubChem CID 10326089) has the molecular formula C37H48F2N2O2 and a molecular weight of 590.80 g/mol. Its IUPAC name is 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
PubChem CID10326089
Molecular FormulaC37H48F2N2O2
Molecular Weight590.80 g/mol
Exact Mass590.37
IUPAC Name1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCC(C)(C)c1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H48F2N2O2/c1-36(2,3)32-23-26(24-33(35(32)43)37(4,5)6)25-40-19-21-41(22-20-40)34(42)10-8-7-9-31(27-11-15-29(38)16-12-27)28-13-17-30(39)18-14-28/h11-18,23-24,31,43H,7-10,19-22,25H2,1-6H3
InChIKeyKAXARLDIZPGNAE-UHFFFAOYSA-N
XLogP8.30
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 ≤ 58.30
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 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (CID 10326089) is 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is CC(C)(C)c1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The InChIKey is KAXARLDIZPGNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F2N2O2/c1-36(2,3)32-23-26(24-33(35(32)43)37(4,5)6)25-40-19-21-41(22-20-40)34(42)10-8-7-9-31(27-11-15-29(38)16-12-27)28-13-17-30(39)18-14-28/h11-18,23-24,31,43H,7-10,19-22,25H2,1-6H3.
What are the key properties of 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one has a molecular weight of 590.80 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 10326089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).