(4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

C26H33ClN8O — CID 73173216

About (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 73173216) has the molecular formula C26H33ClN8O and a molecular weight of 509.06 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 73173216
• Molecular Formula: C26H33ClN8O
• Molecular Weight: 509.06 g/mol
• Exact Mass: 508.25
• IUPAC Name: (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: CCC1CN(c2ncc(-c3n[nH]c(C)n3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H33ClN8O/c1-4-21-16-34(25-17(2)29-23(15-28-25)24-30-18(3)31-32-24)13-14-35(21)22-9-11-33(12-10-22)26(36)19-5-7-20(27)8-6-19/h5-8,15,21-22H,4,9-14,16H2,1-3H3,(H,30,31,32)
• InChIKey: IPKIZCWJBARSRI-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.06
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 73173216) is (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is CCC1CN(c2ncc(-c3n[nH]c(C)n3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is IPKIZCWJBARSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O/c1-4-21-16-34(25-17(2)29-23(15-28-25)24-30-18(3)31-32-24)13-14-35(21)22-9-11-33(12-10-22)26(36)19-5-7-20(27)8-6-19/h5-8,15,21-22H,4,9-14,16H2,1-3H3,(H,30,31,32).

What are the key properties of (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?

(4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 509.06 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 73173216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).