(2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone

C26H23Cl2N5O — CID 129201719

IUPAC(2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone
SMILESO=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3c(Cl)cncc3Cl)cc2)nn1
InChIInChI=1S/C26H23Cl2N5O/c27-22-15-29-16-23(28)25(22)20-11-9-19(10-12-20)24-17-33(31-30-24)26(34)32-13-5-4-8-21(32)14-18-6-2-1-3-7-18/h1-3,6-7,9-12,15-17,21H,4-5,8,13-14H2
InChIKeyXNGUGRQZURJBPL-UHFFFAOYSA-N
MW492.41 g/mol
LogP6.38
Rot. Bonds4

About (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone

(2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone (PubChem CID 129201719) has the molecular formula C26H23Cl2N5O and a molecular weight of 492.41 g/mol. Its IUPAC name is (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone
PubChem CID129201719
Molecular FormulaC26H23Cl2N5O
Molecular Weight492.41 g/mol
Exact Mass491.13
IUPAC Name(2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone
SMILESO=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3c(Cl)cncc3Cl)cc2)nn1
InChIInChI=1S/C26H23Cl2N5O/c27-22-15-29-16-23(28)25(22)20-11-9-19(10-12-20)24-17-33(31-30-24)26(34)32-13-5-4-8-21(32)14-18-6-2-1-3-7-18/h1-3,6-7,9-12,15-17,21H,4-5,8,13-14H2
InChIKeyXNGUGRQZURJBPL-UHFFFAOYSA-N
XLogP6.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]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-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone?
The IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone (CID 129201719) is (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone.
What is the SMILES notation for (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone?
The canonical SMILES for (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone is O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3c(Cl)cncc3Cl)cc2)nn1.
What is the InChIKey of (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone?
The InChIKey is XNGUGRQZURJBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O/c27-22-15-29-16-23(28)25(22)20-11-9-19(10-12-20)24-17-33(31-30-24)26(34)32-13-5-4-8-21(32)14-18-6-2-1-3-7-18/h1-3,6-7,9-12,15-17,21H,4-5,8,13-14H2.
What are the key properties of (2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone?
(2-benzylpiperidin-1-yl)-[4-[4-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone has a molecular weight of 492.41 g/mol, XLogP of 6.38, 4 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-(3,5-dichloro-4-pyridinyl)phenyl]triazol-1-yl]methanone is sourced from PubChem (CID 129201719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).