2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine

C18H26F6N8O2 — CID 87293269

About 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine

2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 87293269) has the molecular formula C18H26F6N8O2 and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
• PubChem CID: 87293269
• Molecular Formula: C18H26F6N8O2
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
• SMILES: CC(C)(CNCC(F)(F)F)n1cnc(NN(CC(F)(F)F)CC(C)(C)n2cnc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C18H26F6N8O2/c1-15(2,7-25-8-17(19,20)21)29-5-13(26-11-29)28-31(10-18(22,23)24)9-16(3,4)30-6-14(27-12-30)32(33)34/h5-6,11-12,25,28H,7-10H2,1-4H3
• InChIKey: ZIFFIRVAGODYEZ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?

The IUPAC name of 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 87293269) is 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

What is the SMILES notation for 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?

The canonical SMILES for 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(C)(CNCC(F)(F)F)n1cnc(NN(CC(F)(F)F)CC(C)(C)n2cnc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?

The InChIKey is ZIFFIRVAGODYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6N8O2/c1-15(2,7-25-8-17(19,20)21)29-5-13(26-11-29)28-31(10-18(22,23)24)9-16(3,4)30-6-14(27-12-30)32(33)34/h5-6,11-12,25,28H,7-10H2,1-4H3.

What are the key properties of 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?

2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 500.45 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]-2-(2,2,2-trifluoroethyl)hydrazinyl]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 87293269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).