1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid

C21H26FN3O4 — CID 162653992

IUPAC1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid
SMILESFc1ccc(CCCCN2CCN(c3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24FN3.C2H2O4/c20-18-8-6-17(7-9-18)4-1-2-11-22-12-14-23(15-13-22)19-5-3-10-21-16-19;3-1(4)2(5)6/h3,5-10,16H,1-2,4,11-15H2;(H,3,4)(H,5,6)
InChIKeyRADSTKUIYGICJB-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid

1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid (PubChem CID 162653992) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid
PubChem CID162653992
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid
SMILESFc1ccc(CCCCN2CCN(c3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24FN3.C2H2O4/c20-18-8-6-17(7-9-18)4-1-2-11-22-12-14-23(15-13-22)19-5-3-10-21-16-19;3-1(4)2(5)6/h3,5-10,16H,1-2,4,11-15H2;(H,3,4)(H,5,6)
InChIKeyRADSTKUIYGICJB-UHFFFAOYSA-N
XLogP2.52
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid?
The IUPAC name of 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid (CID 162653992) is 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid?
The canonical SMILES for 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid is Fc1ccc(CCCCN2CCN(c3cccnc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid?
The InChIKey is RADSTKUIYGICJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3.C2H2O4/c20-18-8-6-17(7-9-18)4-1-2-11-22-12-14-23(15-13-22)19-5-3-10-21-16-19;3-1(4)2(5)6/h3,5-10,16H,1-2,4,11-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid?
1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid has a molecular weight of 403.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid is sourced from PubChem (CID 162653992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).