2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C22H28FN5O — CID 166601787

IUPAC2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(Cc2cncc(F)c2)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H28FN5O/c23-20-14-19(15-24-16-20)17-25-6-8-26(9-7-25)18-22(29)28-12-10-27(11-13-28)21-4-2-1-3-5-21/h1-5,14-16H,6-13,17-18H2
InChIKeyRXZCSDDYQKYLKI-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.69
Rot. Bonds5

About 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 166601787) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID166601787
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(Cc2cncc(F)c2)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H28FN5O/c23-20-14-19(15-24-16-20)17-25-6-8-26(9-7-25)18-22(29)28-12-10-27(11-13-28)21-4-2-1-3-5-21/h1-5,14-16H,6-13,17-18H2
InChIKeyRXZCSDDYQKYLKI-UHFFFAOYSA-N
XLogP1.69
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]benzenesulfonamide
CID 171997094
2-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 136537490
1-(4-phenylpiperazin-1-yl)-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154830256
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 719503
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
CID 2916737
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1447304

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 166601787) is 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CN1CCN(Cc2cncc(F)c2)CC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is RXZCSDDYQKYLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c23-20-14-19(15-24-16-20)17-25-6-8-26(9-7-25)18-22(29)28-12-10-27(11-13-28)21-4-2-1-3-5-21/h1-5,14-16H,6-13,17-18H2.
What are the key properties of 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 397.50 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 166601787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).