2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

C22H21FN4O — CID 95849217

IUPAC2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CCC(c2ncncc2-c2ccncc2)CC1
InChIInChI=1S/C22H21FN4O/c23-20-4-2-1-3-18(20)13-21(28)27-11-7-17(8-12-27)22-19(14-25-15-26-22)16-5-9-24-10-6-16/h1-6,9-10,14-15,17H,7-8,11-13H2
InChIKeyLXGGHVVRIOHQBY-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.63
Rot. Bonds4

About 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 95849217) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID95849217
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CCC(c2ncncc2-c2ccncc2)CC1
InChIInChI=1S/C22H21FN4O/c23-20-4-2-1-3-18(20)13-21(28)27-11-7-17(8-12-27)22-19(14-25-15-26-22)16-5-9-24-10-6-16/h1-6,9-10,14-15,17H,7-8,11-13H2
InChIKeyLXGGHVVRIOHQBY-UHFFFAOYSA-N
XLogP3.63
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 95849217) is 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is O=C(Cc1ccccc1F)N1CCC(c2ncncc2-c2ccncc2)CC1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is LXGGHVVRIOHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-20-4-2-1-3-18(20)13-21(28)27-11-7-17(8-12-27)22-19(14-25-15-26-22)16-5-9-24-10-6-16/h1-6,9-10,14-15,17H,7-8,11-13H2.
What are the key properties of 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 376.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95849217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).