(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol

C23H34N4O — CID 46902712

IUPAC(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H34N4O/c1-3-4-5-6-13-26-16-22(27-15-20(24-25-27)18-11-12-18)23(28)14-21(26)19-9-7-17(2)8-10-19/h7-10,15,18,21-23,28H,3-6,11-14,16H2,1-2H3/t21-,22+,23+/m1/s1
InChIKeyJOAXJGDCRUOOCX-VJBWXMMDSA-N
MW382.55 g/mol
LogP4.39
Rot. Bonds8

About (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol

(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol (PubChem CID 46902712) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol
PubChem CID46902712
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H34N4O/c1-3-4-5-6-13-26-16-22(27-15-20(24-25-27)18-11-12-18)23(28)14-21(26)19-9-7-17(2)8-10-19/h7-10,15,18,21-23,28H,3-6,11-14,16H2,1-2H3/t21-,22+,23+/m1/s1
InChIKeyJOAXJGDCRUOOCX-VJBWXMMDSA-N
XLogP4.39
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol?
The IUPAC name of (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol (CID 46902712) is (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol is CCCCCCN1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol?
The InChIKey is JOAXJGDCRUOOCX-VJBWXMMDSA-N. The full InChI is InChI=1S/C23H34N4O/c1-3-4-5-6-13-26-16-22(27-15-20(24-25-27)18-11-12-18)23(28)14-21(26)19-9-7-17(2)8-10-19/h7-10,15,18,21-23,28H,3-6,11-14,16H2,1-2H3/t21-,22+,23+/m1/s1.
What are the key properties of (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol?
(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol has a molecular weight of 382.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 46902712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).