[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone

C18H22FN3O2 — CID 42606459

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccco3)CC2)nc1
InChIInChI=1S/C18H22FN3O2/c1-14-4-5-15(21-11-14)12-20-13-18(19)6-8-22(9-7-18)17(23)16-3-2-10-24-16/h2-5,10-11,20H,6-9,12-13H2,1H3
InChIKeyDVDOVWWMYAWCLL-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.72
Rot. Bonds5

About [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone (PubChem CID 42606459) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone
PubChem CID42606459
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccco3)CC2)nc1
InChIInChI=1S/C18H22FN3O2/c1-14-4-5-15(21-11-14)12-20-13-18(19)6-8-22(9-7-18)17(23)16-3-2-10-24-16/h2-5,10-11,20H,6-9,12-13H2,1H3
InChIKeyDVDOVWWMYAWCLL-UHFFFAOYSA-N
XLogP2.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone (CID 42606459) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccco3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone?
The InChIKey is DVDOVWWMYAWCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-14-4-5-15(21-11-14)12-20-13-18(19)6-8-22(9-7-18)17(23)16-3-2-10-24-16/h2-5,10-11,20H,6-9,12-13H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 42606459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).