[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone

C17H20FN3O3 — CID 110159351

IUPAC[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)c1
InChIInChI=1S/C17H20FN3O3/c1-17(23)6-7-21(16(22)14-9-20(2)11-19-14)10-15(17)24-13-5-3-4-12(18)8-13/h3-5,8-9,11,15,23H,6-7,10H2,1-2H3/t15-,17-/m1/s1
InChIKeyOSSGRDDMELDPOF-NVXWUHKLSA-N
MW333.36 g/mol
LogP1.60
Rot. Bonds3

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

[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 110159351) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID110159351
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)c1
InChIInChI=1S/C17H20FN3O3/c1-17(23)6-7-21(16(22)14-9-20(2)11-19-14)10-15(17)24-13-5-3-4-12(18)8-13/h3-5,8-9,11,15,23H,6-7,10H2,1-2H3/t15-,17-/m1/s1
InChIKeyOSSGRDDMELDPOF-NVXWUHKLSA-N
XLogP1.60
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.60
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]-(5-methylpyrazin-2-yl)methanone
CID 110159437
[(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]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110146710
[(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)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110146736
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110145924
N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide
CID 110146667
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-pentylpiperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 110154719
tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 110145856

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone (CID 110159351) is [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone is Cn1cnc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)c1.
What is the InChIKey of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is OSSGRDDMELDPOF-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-17(23)6-7-21(16(22)14-9-20(2)11-19-14)10-15(17)24-13-5-3-4-12(18)8-13/h3-5,8-9,11,15,23H,6-7,10H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone?
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 333.36 g/mol, XLogP of 1.60, 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]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 110159351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).