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

C27H26N4O — CID 53364540

IUPAC(2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone
SMILESO=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2
InChIKeyJKJMWHULJIOKPJ-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.68
Rot. Bonds4

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

(2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone (PubChem CID 53364540) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone
PubChem CID53364540
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name(2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone
SMILESO=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2
InChIKeyJKJMWHULJIOKPJ-UHFFFAOYSA-N
XLogP5.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone?
The IUPAC name of (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone (CID 53364540) is (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone.
What is the SMILES notation for (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone?
The canonical SMILES for (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone is O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1.
What is the InChIKey of (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone?
The InChIKey is JKJMWHULJIOKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2.
What are the key properties of (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone?
(2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone has a molecular weight of 422.53 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone is sourced from PubChem (CID 53364540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).