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

C22H32N4O — CID 46902703

IUPAC(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H32N4O/c1-2-3-4-8-13-25-16-21(26-15-19(23-24-26)17-11-12-17)22(27)14-20(25)18-9-6-5-7-10-18/h5-7,9-10,15,17,20-22,27H,2-4,8,11-14,16H2,1H3/t20-,21+,22+/m1/s1
InChIKeyROECTXSVAJVSEX-FSSWDIPSSA-N
MW368.53 g/mol
LogP4.08
Rot. Bonds8

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

(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol (PubChem CID 46902703) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol
PubChem CID46902703
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol
SMILESCCCCCCN1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H32N4O/c1-2-3-4-8-13-25-16-21(26-15-19(23-24-26)17-11-12-17)22(27)14-20(25)18-9-6-5-7-10-18/h5-7,9-10,15,17,20-22,27H,2-4,8,11-14,16H2,1H3/t20-,21+,22+/m1/s1
InChIKeyROECTXSVAJVSEX-FSSWDIPSSA-N
XLogP4.08
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.08
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-phenylpiperidin-4-ol?
The IUPAC name of (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol (CID 46902703) is (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol is CCCCCCN1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol?
The InChIKey is ROECTXSVAJVSEX-FSSWDIPSSA-N. The full InChI is InChI=1S/C22H32N4O/c1-2-3-4-8-13-25-16-21(26-15-19(23-24-26)17-11-12-17)22(27)14-20(25)18-9-6-5-7-10-18/h5-7,9-10,15,17,20-22,27H,2-4,8,11-14,16H2,1H3/t20-,21+,22+/m1/s1.
What are the key properties of (2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol?
(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol has a molecular weight of 368.53 g/mol, XLogP of 4.08, 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-phenylpiperidin-4-ol is sourced from PubChem (CID 46902703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).