1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one

C37H44F2N2O4 — CID 10371656

IUPAC1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one
SMILESCC(C)(C)c1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C(=O)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H44F2N2O4/c1-36(2,3)30-21-26(22-31(34(30)44)37(4,5)6)35(45)40-19-20-41(33(43)23-40)32(42)10-8-7-9-29(24-11-15-27(38)16-12-24)25-13-17-28(39)18-14-25/h11-18,21-22,29,44H,7-10,19-20,23H2,1-6H3
InChIKeyCWOYRMQVUCWPTB-UHFFFAOYSA-N
MW618.77 g/mol
LogP7.47
Rot. Bonds8

About 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one

1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one (PubChem CID 10371656) has the molecular formula C37H44F2N2O4 and a molecular weight of 618.77 g/mol. Its IUPAC name is 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one.

Molecular Properties

Compound Name1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one
PubChem CID10371656
Molecular FormulaC37H44F2N2O4
Molecular Weight618.77 g/mol
Exact Mass618.33
IUPAC Name1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one
SMILESCC(C)(C)c1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C(=O)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H44F2N2O4/c1-36(2,3)30-21-26(22-31(34(30)44)37(4,5)6)35(45)40-19-20-41(33(43)23-40)32(42)10-8-7-9-29(24-11-15-27(38)16-12-24)25-13-17-28(39)18-14-25/h11-18,21-22,29,44H,7-10,19-20,23H2,1-6H3
InChIKeyCWOYRMQVUCWPTB-UHFFFAOYSA-N
XLogP7.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one?
The IUPAC name of 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one (CID 10371656) is 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one.
What is the SMILES notation for 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one?
The canonical SMILES for 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one is CC(C)(C)c1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C(=O)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one?
The InChIKey is CWOYRMQVUCWPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N2O4/c1-36(2,3)30-21-26(22-31(34(30)44)37(4,5)6)35(45)40-19-20-41(33(43)23-40)32(42)10-8-7-9-29(24-11-15-27(38)16-12-24)25-13-17-28(39)18-14-25/h11-18,21-22,29,44H,7-10,19-20,23H2,1-6H3.
What are the key properties of 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one?
1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one has a molecular weight of 618.77 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one is sourced from PubChem (CID 10371656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).