6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H25F3N6O4 — CID 154826192

About 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826192) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154826192
• Molecular Formula: C20H25F3N6O4
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.19
• IUPAC Name: 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)COCCCOC3CNNC(=O)C3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C20H25F3N6O4/c21-20(22,23)18-15(12-26-27-19(18)31)33-9-1-8-32-13-17(30)29-6-4-28(5-7-29)16-3-2-14(10-24)11-25-16/h2-3,11,15,18,26H,1,4-9,12-13H2,(H,27,31)
• InChIKey: NVPJMWQEPTWAKK-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 119.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826192) is 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)COCCCOC3CNNC(=O)C3C(F)(F)F)CC2)nc1.

What is the InChIKey of 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is NVPJMWQEPTWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O4/c21-20(22,23)18-15(12-26-27-19(18)31)33-9-1-8-32-13-17(30)29-6-4-28(5-7-29)16-3-2-14(10-24)11-25-16/h2-3,11,15,18,26H,1,4-9,12-13H2,(H,27,31).

What are the key properties of 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 470.45 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).