2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride

C24H34Cl2FN7O3 — CID 156698910

About 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride

2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride (PubChem CID 156698910) has the molecular formula C24H34Cl2FN7O3 and a molecular weight of 558.49 g/mol. Its IUPAC name is 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride
• PubChem CID: 156698910
• Molecular Formula: C24H34Cl2FN7O3
• Molecular Weight: 558.49 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride
• SMILES: CC[C@@H](O)C(=O)N1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.Cl.Cl
• InChI: InChI=1S/C24H32FN7O3.2ClH/c1-2-21(33)23(35)31-9-7-19(8-10-31)27-22(34)16-30-11-13-32(14-12-30)24-28-20(15-26-29-24)17-3-5-18(25)6-4-17;;/h3-6,15,19,21,33H,2,7-14,16H2,1H3,(H,27,34);2*1H/t21-;;/m1../s1
• InChIKey: PCWBUZUQLBTUTN-GHVWMZMZSA-N
• XLogP: 1.52
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride?

The IUPAC name of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride (CID 156698910) is 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride.

What is the SMILES notation for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride?

The canonical SMILES for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride is CC[C@@H](O)C(=O)N1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.Cl.Cl.

What is the InChIKey of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride?

The InChIKey is PCWBUZUQLBTUTN-GHVWMZMZSA-N. The full InChI is InChI=1S/C24H32FN7O3.2ClH/c1-2-21(33)23(35)31-9-7-19(8-10-31)27-22(34)16-30-11-13-32(14-12-30)24-28-20(15-26-29-24)17-3-5-18(25)6-4-17;;/h3-6,15,19,21,33H,2,7-14,16H2,1H3,(H,27,34);2*1H/t21-;;/m1../s1.

What are the key properties of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride?

2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride has a molecular weight of 558.49 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride is sourced from PubChem (CID 156698910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).