1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one

C23H32N4O2 — CID 46902546

IUPAC1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H32N4O2/c1-3-4-5-6-23(29)26-15-21(27-14-19(24-25-27)17-11-12-17)22(28)13-20(26)18-9-7-16(2)8-10-18/h7-10,14,17,20-22,28H,3-6,11-13,15H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyRUCOTNYZBWUKFL-FSSWDIPSSA-N
MW396.54 g/mol
LogP3.92
Rot. Bonds7

About 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one

1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one (PubChem CID 46902546) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
PubChem CID46902546
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H32N4O2/c1-3-4-5-6-23(29)26-15-21(27-14-19(24-25-27)17-11-12-17)22(28)13-20(26)18-9-7-16(2)8-10-18/h7-10,14,17,20-22,28H,3-6,11-13,15H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyRUCOTNYZBWUKFL-FSSWDIPSSA-N
XLogP3.92
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903062
(3R,4R,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-phenylpiperidin-3-ol
CID 46902507
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46903052
1-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46903058
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903061
cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903191
WO2022103411, Example S41
CID 163300589
WO2022103411, Example S43
CID 163300703
1-[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46903059
cyclohexyl-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46903153
cyclohexyl-[(2R,4S,5S)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903163
[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 46903201

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one (CID 46902546) is 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one?
The InChIKey is RUCOTNYZBWUKFL-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-4-5-6-23(29)26-15-21(27-14-19(24-25-27)17-11-12-17)22(28)13-20(26)18-9-7-16(2)8-10-18/h7-10,14,17,20-22,28H,3-6,11-13,15H2,1-2H3/t20-,21+,22+/m1/s1.
What are the key properties of 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one?
1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one has a molecular weight of 396.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 46902546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).