1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one

C16H24FN3O — CID 91239121

IUPAC1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1(F)CCN(Cc2ccnc(NC)c2)CC1
InChIInChI=1S/C16H24FN3O/c1-3-4-14(21)16(17)6-9-20(10-7-16)12-13-5-8-19-15(11-13)18-2/h5,8,11H,3-4,6-7,9-10,12H2,1-2H3,(H,18,19)
InChIKeyMRENNBKHXLNKAS-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.80
Rot. Bonds6

About 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one

1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one (PubChem CID 91239121) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one
PubChem CID91239121
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1(F)CCN(Cc2ccnc(NC)c2)CC1
InChIInChI=1S/C16H24FN3O/c1-3-4-14(21)16(17)6-9-20(10-7-16)12-13-5-8-19-15(11-13)18-2/h5,8,11H,3-4,6-7,9-10,12H2,1-2H3,(H,18,19)
InChIKeyMRENNBKHXLNKAS-UHFFFAOYSA-N
XLogP2.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one?
The IUPAC name of 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one (CID 91239121) is 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one?
The canonical SMILES for 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one is CCCC(=O)C1(F)CCN(Cc2ccnc(NC)c2)CC1.
What is the InChIKey of 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one?
The InChIKey is MRENNBKHXLNKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-3-4-14(21)16(17)6-9-20(10-7-16)12-13-5-8-19-15(11-13)18-2/h5,8,11H,3-4,6-7,9-10,12H2,1-2H3,(H,18,19).
What are the key properties of 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one?
1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one has a molecular weight of 293.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one is sourced from PubChem (CID 91239121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).