1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone

C26H28FN3O3 — CID 45489205

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone
SMILESCOc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cn1
InChIInChI=1S/C26H28FN3O3/c1-32-24-12-9-22(17-28-24)26(21-7-10-23(27)11-8-21)33-19-25(31)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-12,17,26H,13-16,18-19H2,1H3
InChIKeyZCIKGBCJLICADP-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.68
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone

1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone (PubChem CID 45489205) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone
PubChem CID45489205
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone
SMILESCOc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cn1
InChIInChI=1S/C26H28FN3O3/c1-32-24-12-9-22(17-28-24)26(21-7-10-23(27)11-8-21)33-19-25(31)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-12,17,26H,13-16,18-19H2,1H3
InChIKeyZCIKGBCJLICADP-UHFFFAOYSA-N
XLogP3.68
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone (CID 45489205) is 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone is COc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cn1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone?
The InChIKey is ZCIKGBCJLICADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-32-24-12-9-22(17-28-24)26(21-7-10-23(27)11-8-21)33-19-25(31)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-12,17,26H,13-16,18-19H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone has a molecular weight of 449.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone is sourced from PubChem (CID 45489205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).