1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C17H18FN3O — CID 53013968

IUPAC1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C17H18FN3O/c1-12(22)21-9-3-5-14(11-21)16-7-8-19-17(20-16)13-4-2-6-15(18)10-13/h2,4,6-8,10,14H,3,5,9,11H2,1H3
InChIKeyOEGGBSAVNRAPRS-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.01
Rot. Bonds2

About 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 53013968) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID53013968
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C17H18FN3O/c1-12(22)21-9-3-5-14(11-21)16-7-8-19-17(20-16)13-4-2-6-15(18)10-13/h2,4,6-8,10,14H,3,5,9,11H2,1H3
InChIKeyOEGGBSAVNRAPRS-UHFFFAOYSA-N
XLogP3.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 53013968) is 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2ccnc(-c3cccc(F)c3)n2)C1.
What is the InChIKey of 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is OEGGBSAVNRAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-12(22)21-9-3-5-14(11-21)16-7-8-19-17(20-16)13-4-2-6-15(18)10-13/h2,4,6-8,10,14H,3,5,9,11H2,1H3.
What are the key properties of 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 299.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53013968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).