[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C18H21N3O3 — CID 110146823

IUPAC[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1
InChIInChI=1S/C18H21N3O3/c1-13-15(10-19-12-20-13)17(22)21-9-8-16(18(2,23)11-21)24-14-6-4-3-5-7-14/h3-7,10,12,16,23H,8-9,11H2,1-2H3/t16-,18-/m0/s1
InChIKeyPPWKHLAFEPXIGZ-WMZOPIPTSA-N
MW327.38 g/mol
LogP1.83
Rot. Bonds3

About [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 110146823) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID110146823
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1
InChIInChI=1S/C18H21N3O3/c1-13-15(10-19-12-20-13)17(22)21-9-8-16(18(2,23)11-21)24-14-6-4-3-5-7-14/h3-7,10,12,16,23H,8-9,11H2,1-2H3/t16-,18-/m0/s1
InChIKeyPPWKHLAFEPXIGZ-WMZOPIPTSA-N
XLogP1.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836281
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124588870
[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133112076
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110147158
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164799
[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164758
[5-(4-fluorophenyl)furan-2-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164757
[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70731143
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164777
1-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]ethanone
CID 110850335
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110146736
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
CID 126446397

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 110146823) is [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1.
What is the InChIKey of [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is PPWKHLAFEPXIGZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-15(10-19-12-20-13)17(22)21-9-8-16(18(2,23)11-21)24-14-6-4-3-5-7-14/h3-7,10,12,16,23H,8-9,11H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 327.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 110146823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).