[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone

C17H18FN3O3 — CID 110146596

IUPAC[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone
SMILESC[C@@]1(O)CCN(C(=O)c2cccnn2)C[C@H]1Oc1cccc(F)c1
InChIInChI=1S/C17H18FN3O3/c1-17(23)7-9-21(16(22)14-6-3-8-19-20-14)11-15(17)24-13-5-2-4-12(18)10-13/h2-6,8,10,15,23H,7,9,11H2,1H3/t15-,17-/m1/s1
InChIKeyAJQIUPZMWPXRCV-NVXWUHKLSA-N
MW331.35 g/mol
LogP1.66
Rot. Bonds3

About [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone

[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone (PubChem CID 110146596) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone
PubChem CID110146596
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone
SMILESC[C@@]1(O)CCN(C(=O)c2cccnn2)C[C@H]1Oc1cccc(F)c1
InChIInChI=1S/C17H18FN3O3/c1-17(23)7-9-21(16(22)14-6-3-8-19-20-14)11-15(17)24-13-5-2-4-12(18)10-13/h2-6,8,10,15,23H,7,9,11H2,1H3/t15-,17-/m1/s1
InChIKeyAJQIUPZMWPXRCV-NVXWUHKLSA-N
XLogP1.66
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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]-(5-methylpyrazin-2-yl)methanone
CID 110159437
[(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]-(3-methyl-2-pyridinyl)methanone
CID 110146810
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110146710
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-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110145924
[(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-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
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridazin-3-ylmethanone
CID 70730781

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone?
The IUPAC name of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone (CID 110146596) is [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone?
The canonical SMILES for [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone is C[C@@]1(O)CCN(C(=O)c2cccnn2)C[C@H]1Oc1cccc(F)c1.
What is the InChIKey of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone?
The InChIKey is AJQIUPZMWPXRCV-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-17(23)7-9-21(16(22)14-6-3-8-19-20-14)11-15(17)24-13-5-2-4-12(18)10-13/h2-6,8,10,15,23H,7,9,11H2,1H3/t15-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone?
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone has a molecular weight of 331.35 g/mol, XLogP of 1.66, 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]-pyridazin-3-ylmethanone is sourced from PubChem (CID 110146596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).