1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine

C33H45FN4 — CID 22318639

IUPAC1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H45FN4/c1-27(2)37-22-24-38(25-23-37)33(30-13-15-31(34)16-14-30)26-36-20-18-35(19-21-36)17-6-5-9-29-11-7-10-28-8-3-4-12-32(28)29/h3-4,7-8,10-16,27,33H,5-6,9,17-26H2,1-2H3
InChIKeyUESNQFLPADGGQE-UHFFFAOYSA-N
MW516.75 g/mol
LogP5.69
Rot. Bonds10

About 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine

1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine (PubChem CID 22318639) has the molecular formula C33H45FN4 and a molecular weight of 516.75 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
PubChem CID22318639
Molecular FormulaC33H45FN4
Molecular Weight516.75 g/mol
Exact Mass516.36
IUPAC Name1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H45FN4/c1-27(2)37-22-24-38(25-23-37)33(30-13-15-31(34)16-14-30)26-36-20-18-35(19-21-36)17-6-5-9-29-11-7-10-28-8-3-4-12-32(28)29/h3-4,7-8,10-16,27,33H,5-6,9,17-26H2,1-2H3
InChIKeyUESNQFLPADGGQE-UHFFFAOYSA-N
XLogP5.69
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 55.69
H-Bond Donors ≤ 50
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-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine (CID 22318639) is 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The InChIKey is UESNQFLPADGGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN4/c1-27(2)37-22-24-38(25-23-37)33(30-13-15-31(34)16-14-30)26-36-20-18-35(19-21-36)17-6-5-9-29-11-7-10-28-8-3-4-12-32(28)29/h3-4,7-8,10-16,27,33H,5-6,9,17-26H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine has a molecular weight of 516.75 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 22318639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).