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

C37H46F2N2O2 — CID 10054114

IUPAC1-[4-(3,5-ditert-butylbenzoyl)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)c1
InChIInChI=1S/C37H46F2N2O2/c1-36(2,3)29-23-28(24-30(25-29)37(4,5)6)35(43)41-21-19-40(20-22-41)34(42)10-8-7-9-33(26-11-15-31(38)16-12-26)27-13-17-32(39)18-14-27/h11-18,23-25,33H,7-10,19-22H2,1-6H3
InChIKeyPJBAXJSEDXDPOU-UHFFFAOYSA-N
MW588.78 g/mol
LogP8.24
Rot. Bonds8

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

1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (PubChem CID 10054114) has the molecular formula C37H46F2N2O2 and a molecular weight of 588.78 g/mol. Its IUPAC name is 1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
PubChem CID10054114
Molecular FormulaC37H46F2N2O2
Molecular Weight588.78 g/mol
Exact Mass588.35
IUPAC Name1-[4-(3,5-ditert-butylbenzoyl)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)c1
InChIInChI=1S/C37H46F2N2O2/c1-36(2,3)29-23-28(24-30(25-29)37(4,5)6)35(43)41-21-19-40(20-22-41)34(42)10-8-7-9-33(26-11-15-31(38)16-12-26)27-13-17-32(39)18-14-27/h11-18,23-25,33H,7-10,19-22H2,1-6H3
InChIKeyPJBAXJSEDXDPOU-UHFFFAOYSA-N
XLogP8.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (CID 10054114) is 1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-[4-(3,5-ditert-butylbenzoyl)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)c1.
What is the InChIKey of 1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The InChIKey is PJBAXJSEDXDPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F2N2O2/c1-36(2,3)29-23-28(24-30(25-29)37(4,5)6)35(43)41-21-19-40(20-22-41)34(42)10-8-7-9-33(26-11-15-31(38)16-12-26)27-13-17-32(39)18-14-27/h11-18,23-25,33H,7-10,19-22H2,1-6H3.
What are the key properties of 1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one has a molecular weight of 588.78 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-ditert-butylbenzoyl)piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 10054114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).