(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol

C26H33FN4O — CID 46902512

IUPAC(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
SMILESCCCCCCN1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C26H33FN4O/c1-3-4-5-6-15-30-18-26(32)25(16-24(30)21-9-7-19(2)8-10-21)31-17-23(28-29-31)20-11-13-22(27)14-12-20/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25-,26-/m1/s1
InChIKeyNLUWSXLDLFCXDE-TWJOJJKGSA-N
MW436.58 g/mol
LogP5.32
Rot. Bonds8

About (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol

(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol (PubChem CID 46902512) has the molecular formula C26H33FN4O and a molecular weight of 436.58 g/mol. Its IUPAC name is (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
PubChem CID46902512
Molecular FormulaC26H33FN4O
Molecular Weight436.58 g/mol
Exact Mass436.26
IUPAC Name(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
SMILESCCCCCCN1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C26H33FN4O/c1-3-4-5-6-15-30-18-26(32)25(16-24(30)21-9-7-19(2)8-10-21)31-17-23(28-29-31)20-11-13-22(27)14-12-20/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25-,26-/m1/s1
InChIKeyNLUWSXLDLFCXDE-TWJOJJKGSA-N
XLogP5.32
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.32
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)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol?
The IUPAC name of (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol (CID 46902512) is (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol?
The canonical SMILES for (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol is CCCCCCN1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol?
The InChIKey is NLUWSXLDLFCXDE-TWJOJJKGSA-N. The full InChI is InChI=1S/C26H33FN4O/c1-3-4-5-6-15-30-18-26(32)25(16-24(30)21-9-7-19(2)8-10-21)31-17-23(28-29-31)20-11-13-22(27)14-12-20/h7-14,17,24-26,32H,3-6,15-16,18H2,1-2H3/t24-,25-,26-/m1/s1.
What are the key properties of (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol?
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol has a molecular weight of 436.58 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol is sourced from PubChem (CID 46902512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).