3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one

C19H22FN3O — CID 120732515

IUPAC3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCNCC1c1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O/c1-14(15-4-6-17(20)7-5-15)11-19(24)23-10-9-22-13-18(23)16-3-2-8-21-12-16/h2-8,12,14,18,22H,9-11,13H2,1H3
InChIKeyMLJWSUMSBZXWHL-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.89
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one

3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one (PubChem CID 120732515) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
PubChem CID120732515
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCNCC1c1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O/c1-14(15-4-6-17(20)7-5-15)11-19(24)23-10-9-22-13-18(23)16-3-2-8-21-12-16/h2-8,12,14,18,22H,9-11,13H2,1H3
InChIKeyMLJWSUMSBZXWHL-UHFFFAOYSA-N
XLogP2.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731922
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
3-(4-methylpentan-2-yloxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730863
N-methyl-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]acetamide
CID 120729613
[2-(4-fluorophenyl)cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730770
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
2-[benzyl(methyl)amino]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731815
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755925

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one (CID 120732515) is 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one is CC(CC(=O)N1CCNCC1c1cccnc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The InChIKey is MLJWSUMSBZXWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-14(15-4-6-17(20)7-5-15)11-19(24)23-10-9-22-13-18(23)16-3-2-8-21-12-16/h2-8,12,14,18,22H,9-11,13H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one has a molecular weight of 327.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 120732515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).