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

C28H28N4O2 — CID 53364485

IUPAC(2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone
SMILESCOc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1
InChIInChI=1S/C28H28N4O2/c1-34-27-13-6-5-12-25(27)22-14-16-23(17-15-22)26-20-32(30-29-26)28(33)31-18-8-7-11-24(31)19-21-9-3-2-4-10-21/h2-6,9-10,12-17,20,24H,7-8,11,18-19H2,1H3
InChIKeyMXVVJNJNDCJCFS-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.69
Rot. Bonds5

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

(2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone (PubChem CID 53364485) 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-methoxyphenyl)phenyl]triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone
PubChem CID53364485
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone
SMILESCOc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1
InChIInChI=1S/C28H28N4O2/c1-34-27-13-6-5-12-25(27)22-14-16-23(17-15-22)26-20-32(30-29-26)28(33)31-18-8-7-11-24(31)19-21-9-3-2-4-10-21/h2-6,9-10,12-17,20,24H,7-8,11,18-19H2,1H3
InChIKeyMXVVJNJNDCJCFS-UHFFFAOYSA-N
XLogP5.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone?
The IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone (CID 53364485) is (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone.
What is the SMILES notation for (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone?
The canonical SMILES for (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone is COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1.
What is the InChIKey of (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone?
The InChIKey is MXVVJNJNDCJCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-34-27-13-6-5-12-25(27)22-14-16-23(17-15-22)26-20-32(30-29-26)28(33)31-18-8-7-11-24(31)19-21-9-3-2-4-10-21/h2-6,9-10,12-17,20,24H,7-8,11,18-19H2,1H3.
What are the key properties of (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone?
(2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone has a molecular weight of 452.56 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperidin-1-yl)-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]methanone is sourced from PubChem (CID 53364485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).