(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol

C22H31ClN4O — CID 46902521

IUPAC(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
SMILESCCCCCCN1C[C@@H](O)[C@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN4O/c1-2-3-4-5-12-26-15-22(28)21(27-14-19(24-25-27)16-6-7-16)13-20(26)17-8-10-18(23)11-9-17/h8-11,14,16,20-22,28H,2-7,12-13,15H2,1H3/t20-,21-,22-/m1/s1
InChIKeyLUIVVVBAKNBNNR-YPAWHYETSA-N
MW402.97 g/mol
LogP4.74
Rot. Bonds8

About (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol

(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol (PubChem CID 46902521) has the molecular formula C22H31ClN4O and a molecular weight of 402.97 g/mol. Its IUPAC name is (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
PubChem CID46902521
Molecular FormulaC22H31ClN4O
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC Name(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
SMILESCCCCCCN1C[C@@H](O)[C@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN4O/c1-2-3-4-5-12-26-15-22(28)21(27-14-19(24-25-27)16-6-7-16)13-20(26)17-8-10-18(23)11-9-17/h8-11,14,16,20-22,28H,2-7,12-13,15H2,1H3/t20-,21-,22-/m1/s1
InChIKeyLUIVVVBAKNBNNR-YPAWHYETSA-N
XLogP4.74
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.74
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 (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol?
The IUPAC name of (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol (CID 46902521) is (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol.
What is the SMILES notation for (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol?
The canonical SMILES for (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol is CCCCCCN1C[C@@H](O)[C@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol?
The InChIKey is LUIVVVBAKNBNNR-YPAWHYETSA-N. The full InChI is InChI=1S/C22H31ClN4O/c1-2-3-4-5-12-26-15-22(28)21(27-14-19(24-25-27)16-6-7-16)13-20(26)17-8-10-18(23)11-9-17/h8-11,14,16,20-22,28H,2-7,12-13,15H2,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol?
(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol has a molecular weight of 402.97 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol is sourced from PubChem (CID 46902521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).