N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide

C28H37F3N8O — CID 171929008

About N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide

N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide (PubChem CID 171929008) has the molecular formula C28H37F3N8O and a molecular weight of 558.65 g/mol. Its IUPAC name is N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide
• PubChem CID: 171929008
• Molecular Formula: C28H37F3N8O
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.30
• IUPAC Name: N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide
• SMILES: C/N=N/N=C(N)c1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C28H37F3N8O/c1-33-36-35-27(32)21-4-8-23(9-5-21)34-24-12-15-39(16-13-24)26(40)3-2-14-37-17-19-38(20-18-37)25-10-6-22(7-11-25)28(29,30)31/h4-11,24,34H,2-3,12-20H2,1H3,(H2,32,33,35)
• InChIKey: ZNSIEICFOOFQIN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide?

The IUPAC name of N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide (CID 171929008) is N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide.

What is the SMILES notation for N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide?

The canonical SMILES for N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide is C/N=N/N=C(N)c1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1.

What is the InChIKey of N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide?

The InChIKey is ZNSIEICFOOFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N8O/c1-33-36-35-27(32)21-4-8-23(9-5-21)34-24-12-15-39(16-13-24)26(40)3-2-14-37-17-19-38(20-18-37)25-10-6-22(7-11-25)28(29,30)31/h4-11,24,34H,2-3,12-20H2,1H3,(H2,32,33,35).

What are the key properties of N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide?

N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide has a molecular weight of 558.65 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 171929008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).