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

C37H46F2N2O3 — CID 10438617

IUPAC1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCC(C)(C)c1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H46F2N2O3/c1-36(2,3)31-23-27(24-32(34(31)43)37(4,5)6)35(44)41-21-19-40(20-22-41)33(42)10-8-7-9-30(25-11-15-28(38)16-12-25)26-13-17-29(39)18-14-26/h11-18,23-24,30,43H,7-10,19-22H2,1-6H3
InChIKeyJLPSMXPDEKOWNN-UHFFFAOYSA-N
MW604.78 g/mol
LogP7.94
Rot. Bonds8

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

1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (PubChem CID 10438617) has the molecular formula C37H46F2N2O3 and a molecular weight of 604.78 g/mol. Its IUPAC name is 1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
PubChem CID10438617
Molecular FormulaC37H46F2N2O3
Molecular Weight604.78 g/mol
Exact Mass604.35
IUPAC Name1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCC(C)(C)c1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H46F2N2O3/c1-36(2,3)31-23-27(24-32(34(31)43)37(4,5)6)35(44)41-21-19-40(20-22-41)33(42)10-8-7-9-30(25-11-15-28(38)16-12-25)26-13-17-29(39)18-14-26/h11-18,23-24,30,43H,7-10,19-22H2,1-6H3
InChIKeyJLPSMXPDEKOWNN-UHFFFAOYSA-N
XLogP7.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one with MolForge

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Related Compounds

US9676786, example 6
CID 118195533
(3-Fluoroazetidin-1-yl)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methanone
CID 118195567
2-Allyl-4-(1-piperidinylcarbonyl)phenol
CID 889929
1-[4-(3,5-Ditert-butyl-4-methoxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 9986337
4-[[4-[6,6-Bis(4-fluorophenyl)hexyl]piperazin-1-yl]methyl]-2,6-ditert-butylphenol
CID 10008352
1-[4-[(3,5-Ditert-butyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 10326089
1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 10393880
[4-[6,6-Bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone
CID 10461282
[4-[6,6-Bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 10483558
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydroxy-3-propan-2-ylphenyl)methanone
CID 46914727
1-[(3S)-4-(3,5-ditert-butyl-4-methoxybenzoyl)-3-methylpiperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 68171468
4-fluoro-N-{[1-(4-hydroxy-3,5-dimethylbenzyl)piperidin-3-yl]methyl}benzamide
CID 16189612

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (CID 10438617) is 1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is CC(C)(C)c1cc(C(=O)N2CCN(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-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The InChIKey is JLPSMXPDEKOWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F2N2O3/c1-36(2,3)31-23-27(24-32(34(31)43)37(4,5)6)35(44)41-21-19-40(20-22-41)33(42)10-8-7-9-30(25-11-15-28(38)16-12-25)26-13-17-29(39)18-14-26/h11-18,23-24,30,43H,7-10,19-22H2,1-6H3.
What are the key properties of 1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
1-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one has a molecular weight of 604.78 g/mol, XLogP of 7.94, 8 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-hydroxybenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 10438617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).