2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C18H20FN3O — CID 176809700

IUPAC2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)Cc1cccc(-c2ncc(F)cn2)c1
InChIInChI=1S/C18H20FN3O/c1-13-5-2-3-8-22(13)17(23)10-14-6-4-7-15(9-14)18-20-11-16(19)12-21-18/h4,6-7,9,11-13H,2-3,5,8,10H2,1H3/t13-/m0/s1
InChIKeyYRFIZQJRUGIBKD-ZDUSSCGKSA-N
MW313.38 g/mol
LogP3.23
Rot. Bonds3

About 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 176809700) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID176809700
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)Cc1cccc(-c2ncc(F)cn2)c1
InChIInChI=1S/C18H20FN3O/c1-13-5-2-3-8-22(13)17(23)10-14-6-4-7-15(9-14)18-20-11-16(19)12-21-18/h4,6-7,9,11-13H,2-3,5,8,10H2,1H3/t13-/m0/s1
InChIKeyYRFIZQJRUGIBKD-ZDUSSCGKSA-N
XLogP3.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 176809700) is 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)Cc1cccc(-c2ncc(F)cn2)c1.
What is the InChIKey of 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is YRFIZQJRUGIBKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-13-5-2-3-8-22(13)17(23)10-14-6-4-7-15(9-14)18-20-11-16(19)12-21-18/h4,6-7,9,11-13H,2-3,5,8,10H2,1H3/t13-/m0/s1.
What are the key properties of 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 313.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoropyrimidin-2-yl)phenyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 176809700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).