1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol

C33H45FN4O — CID 22318631

IUPAC1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol
SMILESCC(C)N1CCN(C(CN2CCN(CCCCc3c(O)ccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H45FN4O/c1-26(2)37-21-23-38(24-22-37)32(28-10-13-29(34)14-11-28)25-36-19-17-35(18-20-36)16-6-5-9-31-30-8-4-3-7-27(30)12-15-33(31)39/h3-4,7-8,10-15,26,32,39H,5-6,9,16-25H2,1-2H3
InChIKeyXLLUJHDMWQXGMF-UHFFFAOYSA-N
MW532.75 g/mol
LogP5.39
Rot. Bonds10

About 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol

1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol (PubChem CID 22318631) has the molecular formula C33H45FN4O and a molecular weight of 532.75 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol
PubChem CID22318631
Molecular FormulaC33H45FN4O
Molecular Weight532.75 g/mol
Exact Mass532.36
IUPAC Name1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol
SMILESCC(C)N1CCN(C(CN2CCN(CCCCc3c(O)ccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H45FN4O/c1-26(2)37-21-23-38(24-22-37)32(28-10-13-29(34)14-11-28)25-36-19-17-35(18-20-36)16-6-5-9-31-30-8-4-3-7-27(30)12-15-33(31)39/h3-4,7-8,10-15,26,32,39H,5-6,9,16-25H2,1-2H3
InChIKeyXLLUJHDMWQXGMF-UHFFFAOYSA-N
XLogP5.39
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol?
The IUPAC name of 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol (CID 22318631) is 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol.
What is the SMILES notation for 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol?
The canonical SMILES for 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol is CC(C)N1CCN(C(CN2CCN(CCCCc3c(O)ccc4ccccc34)CC2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol?
The InChIKey is XLLUJHDMWQXGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN4O/c1-26(2)37-21-23-38(24-22-37)32(28-10-13-29(34)14-11-28)25-36-19-17-35(18-20-36)16-6-5-9-31-30-8-4-3-7-27(30)12-15-33(31)39/h3-4,7-8,10-15,26,32,39H,5-6,9,16-25H2,1-2H3.
What are the key properties of 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol?
1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol has a molecular weight of 532.75 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butyl]naphthalen-2-ol is sourced from PubChem (CID 22318631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).