1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

C21H25FN2O3 — CID 155506833

IUPAC1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H25FN2O3/c22-18-6-3-16(4-7-18)12-21(15-25)14-24(11-9-19(21)26)20(27)8-5-17-2-1-10-23-13-17/h1-4,6-7,10,13,19,25-26H,5,8-9,11-12,14-15H2/t19-,21-/m0/s1
InChIKeyRJXLXYDAUZGKFC-FPOVZHCZSA-N
MW372.44 g/mol
LogP1.97
Rot. Bonds6

About 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 155506833) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID155506833
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H25FN2O3/c22-18-6-3-16(4-7-18)12-21(15-25)14-24(11-9-19(21)26)20(27)8-5-17-2-1-10-23-13-17/h1-4,6-7,10,13,19,25-26H,5,8-9,11-12,14-15H2/t19-,21-/m0/s1
InChIKeyRJXLXYDAUZGKFC-FPOVZHCZSA-N
XLogP1.97
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 155498935
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 164688508
1-[3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 136539354
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 134700026
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 155917579
5-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 155494221
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 155500037
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 155504478
5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 157018648

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 155506833) is 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is RJXLXYDAUZGKFC-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-18-6-3-16(4-7-18)12-21(15-25)14-24(11-9-19(21)26)20(27)8-5-17-2-1-10-23-13-17/h1-4,6-7,10,13,19,25-26H,5,8-9,11-12,14-15H2/t19-,21-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 372.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 155506833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).