[(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone

C18H20FN3O2 — CID 155992936

IUPAC[(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone
SMILESCc1ccnc(C(=O)N2CC[C@H](Cc3cccc(F)c3)[C@H](O)C2)n1
InChIInChI=1S/C18H20FN3O2/c1-12-5-7-20-17(21-12)18(24)22-8-6-14(16(23)11-22)9-13-3-2-4-15(19)10-13/h2-5,7,10,14,16,23H,6,8-9,11H2,1H3/t14-,16-/m1/s1
InChIKeyPAWJBGIKOASXBD-GDBMZVCRSA-N
MW329.38 g/mol
LogP1.99
Rot. Bonds3

About [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone

[(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone (PubChem CID 155992936) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone
PubChem CID155992936
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name[(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone
SMILESCc1ccnc(C(=O)N2CC[C@H](Cc3cccc(F)c3)[C@H](O)C2)n1
InChIInChI=1S/C18H20FN3O2/c1-12-5-7-20-17(21-12)18(24)22-8-6-14(16(23)11-22)9-13-3-2-4-15(19)10-13/h2-5,7,10,14,16,23H,6,8-9,11H2,1H3/t14-,16-/m1/s1
InChIKeyPAWJBGIKOASXBD-GDBMZVCRSA-N
XLogP1.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-cyclohexyl-4-[(3-fluorophenyl)methyl]piperidin-3-ol
CID 155992848
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
(2,6-dimethylpyrimidin-4-yl)-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 42245768
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
(7-fluoro-2-methylquinolin-4-yl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155498674
[2-[(3-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 110021460
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124795000
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 97422838
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878
2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-6-methylpyridine
CID 133482186
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422757

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone?
The IUPAC name of [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone (CID 155992936) is [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone?
The canonical SMILES for [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone is Cc1ccnc(C(=O)N2CC[C@H](Cc3cccc(F)c3)[C@H](O)C2)n1.
What is the InChIKey of [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone?
The InChIKey is PAWJBGIKOASXBD-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-12-5-7-20-17(21-12)18(24)22-8-6-14(16(23)11-22)9-13-3-2-4-15(19)10-13/h2-5,7,10,14,16,23H,6,8-9,11H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone?
[(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone has a molecular weight of 329.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(3-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]-(4-methylpyrimidin-2-yl)methanone is sourced from PubChem (CID 155992936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).