1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one

C13H18FN3O — CID 116599190

IUPAC1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccncc1F)N1CCNCC1
InChIInChI=1S/C13H18FN3O/c1-13(2,17-7-5-15-6-8-17)12(18)10-3-4-16-9-11(10)14/h3-4,9,15H,5-8H2,1-2H3
InChIKeyLCJOOFHNIYBUAX-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.09
Rot. Bonds3

About 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one

1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one (PubChem CID 116599190) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one
PubChem CID116599190
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccncc1F)N1CCNCC1
InChIInChI=1S/C13H18FN3O/c1-13(2,17-7-5-15-6-8-17)12(18)10-3-4-16-9-11(10)14/h3-4,9,15H,5-8H2,1-2H3
InChIKeyLCJOOFHNIYBUAX-UHFFFAOYSA-N
XLogP1.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-pyridinyl)-2-piperazin-1-ylethanone
CID 116559534
1-(3-fluoro-4-pyridinyl)-2-methyl-2-phenylpropan-1-one
CID 104737833
1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 116611168
3-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-4-carboxamide
CID 64951471
(3-fluoro-4-pyridinyl)-(4-piperidin-4-ylpiperidin-1-yl)methanone;hydrochloride
CID 154920114
1-(2-fluoro-3-methoxyphenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599250
2-methyl-1-(4-methyl-3-pyridinyl)-2-piperidin-1-ylpropan-1-one
CID 79045680
2-(diethylamino)-1-(3-fluoro-4-pyridinyl)-2-methylpropan-1-one
CID 104737892
1-(3-fluorophenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599252
1-(4-amino-3-pyridinyl)-2-(azepan-1-yl)-2-methylpropan-1-one
CID 79051639
N,2-dimethyl-2-piperazin-1-yl-N-pyridin-3-ylpropanamide
CID 80550063
1-(3-fluoro-4-methoxyphenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599169

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one (CID 116599190) is 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one is CC(C)(C(=O)c1ccncc1F)N1CCNCC1.
What is the InChIKey of 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one?
The InChIKey is LCJOOFHNIYBUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-13(2,17-7-5-15-6-8-17)12(18)10-3-4-16-9-11(10)14/h3-4,9,15H,5-8H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one?
1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one has a molecular weight of 251.30 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 116599190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).