[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone

C18H20FN3O3 — CID 110159437

IUPAC[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)cn1
InChIInChI=1S/C18H20FN3O3/c1-12-9-21-15(10-20-12)17(23)22-7-6-18(2,24)16(11-22)25-14-5-3-4-13(19)8-14/h3-5,8-10,16,24H,6-7,11H2,1-2H3/t16-,18-/m1/s1
InChIKeyYSHUHKMOBCXLCR-SJLPKXTDSA-N
MW345.37 g/mol
LogP1.97
Rot. Bonds3

About [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone

[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 110159437) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID110159437
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)cn1
InChIInChI=1S/C18H20FN3O3/c1-12-9-21-15(10-20-12)17(23)22-7-6-18(2,24)16(11-22)25-14-5-3-4-13(19)8-14/h3-5,8-10,16,24H,6-7,11H2,1-2H3/t16-,18-/m1/s1
InChIKeyYSHUHKMOBCXLCR-SJLPKXTDSA-N
XLogP1.97
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 110159351
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110146710
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone
CID 110146596
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 110145957
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 110146810
2-amino-1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]ethanone
CID 110146277
4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 110145954
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 110154719
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110146736
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110145924
[3-(3-ethylphenoxy)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70730822

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 110159437) is [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)cn1.
What is the InChIKey of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is YSHUHKMOBCXLCR-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12-9-21-15(10-20-12)17(23)22-7-6-18(2,24)16(11-22)25-14-5-3-4-13(19)8-14/h3-5,8-10,16,24H,6-7,11H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 345.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 110159437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).