4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C25H32F3N7O2 — CID 122337167

About 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 122337167) has the molecular formula C25H32F3N7O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 122337167
• Molecular Formula: C25H32F3N7O2
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.26
• IUPAC Name: 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1
• InChI: InChI=1S/C25H32F3N7O2/c26-25(27,28)20-5-1-2-6-21(20)29-24(36)35-15-13-34(14-16-35)23-8-7-22(30-31-23)33-11-9-32(10-12-33)18-19-4-3-17-37-19/h1-2,5-8,19H,3-4,9-18H2,(H,29,36)
• InChIKey: IOIITTMTDPPONT-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 122337167) is 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1.

What is the InChIKey of 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is IOIITTMTDPPONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O2/c26-25(27,28)20-5-1-2-6-21(20)29-24(36)35-15-13-34(14-16-35)23-8-7-22(30-31-23)33-11-9-32(10-12-33)18-19-4-3-17-37-19/h1-2,5-8,19H,3-4,9-18H2,(H,29,36).

What are the key properties of 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122337167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).