1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine

C38H52F2N2O — CID 10416011

IUPAC1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine
SMILESCOc1c(C(C)(C)C)cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C38H52F2N2O/c1-37(2,3)34-25-28(26-35(36(34)43-7)38(4,5)6)27-42-23-21-41(22-24-42)20-10-8-9-11-33(29-12-16-31(39)17-13-29)30-14-18-32(40)19-15-30/h12-19,25-26,33H,8-11,20-24,27H2,1-7H3
InChIKeyXRYLRSPQAGGXGI-UHFFFAOYSA-N
MW590.84 g/mol
LogP9.08
Rot. Bonds11

About 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine

1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine (PubChem CID 10416011) has the molecular formula C38H52F2N2O and a molecular weight of 590.84 g/mol. Its IUPAC name is 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine
PubChem CID10416011
Molecular FormulaC38H52F2N2O
Molecular Weight590.84 g/mol
Exact Mass590.40
IUPAC Name1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine
SMILESCOc1c(C(C)(C)C)cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C38H52F2N2O/c1-37(2,3)34-25-28(26-35(36(34)43-7)38(4,5)6)27-42-23-21-41(22-24-42)20-10-8-9-11-33(29-12-16-31(39)17-13-29)30-14-18-32(40)19-15-30/h12-19,25-26,33H,8-11,20-24,27H2,1-7H3
InChIKeyXRYLRSPQAGGXGI-UHFFFAOYSA-N
XLogP9.08
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 59.08
H-Bond Donors ≤ 50
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-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine (CID 10416011) is 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine is COc1c(C(C)(C)C)cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C.
What is the InChIKey of 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine?
The InChIKey is XRYLRSPQAGGXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F2N2O/c1-37(2,3)34-25-28(26-35(36(34)43-7)38(4,5)6)27-42-23-21-41(22-24-42)20-10-8-9-11-33(29-12-16-31(39)17-13-29)30-14-18-32(40)19-15-30/h12-19,25-26,33H,8-11,20-24,27H2,1-7H3.
What are the key properties of 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine?
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine has a molecular weight of 590.84 g/mol, XLogP of 9.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 10416011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).