(2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone

C28H28N4O2 — CID 53364466

IUPAC(2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone
SMILESO=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3CO)cc2)nn1
InChIInChI=1S/C28H28N4O2/c33-20-24-10-4-5-12-26(24)22-13-15-23(16-14-22)27-19-32(30-29-27)28(34)31-17-7-6-11-25(31)18-21-8-2-1-3-9-21/h1-5,8-10,12-16,19,25,33H,6-7,11,17-18,20H2
InChIKeyOZOKNBSCAYAPHG-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.17
Rot. Bonds5

About (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone

(2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone (PubChem CID 53364466) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone
PubChem CID53364466
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone
SMILESO=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3CO)cc2)nn1
InChIInChI=1S/C28H28N4O2/c33-20-24-10-4-5-12-26(24)22-13-15-23(16-14-22)27-19-32(30-29-27)28(34)31-17-7-6-11-25(31)18-21-8-2-1-3-9-21/h1-5,8-10,12-16,19,25,33H,6-7,11,17-18,20H2
InChIKeyOZOKNBSCAYAPHG-UHFFFAOYSA-N
XLogP5.17
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone?
The IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone (CID 53364466) is (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone.
What is the SMILES notation for (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone?
The canonical SMILES for (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone is O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3CO)cc2)nn1.
What is the InChIKey of (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone?
The InChIKey is OZOKNBSCAYAPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c33-20-24-10-4-5-12-26(24)22-13-15-23(16-14-22)27-19-32(30-29-27)28(34)31-17-7-6-11-25(31)18-21-8-2-1-3-9-21/h1-5,8-10,12-16,19,25,33H,6-7,11,17-18,20H2.
What are the key properties of (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone?
(2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone has a molecular weight of 452.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperidin-1-yl)-[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]methanone is sourced from PubChem (CID 53364466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).