1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C20H38F3IN6O — CID 109377762

About 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 109377762) has the molecular formula C20H38F3IN6O and a molecular weight of 562.46 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
• PubChem CID: 109377762
• Molecular Formula: C20H38F3IN6O
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.21
• IUPAC Name: 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C20H37F3N6O.HI/c1-5-24-19(29-14-12-27(13-15-29)16(2)20(21,22)23)25-9-7-11-28-10-6-8-17(28)18(30)26(3)4;/h16-17H,5-15H2,1-4H3,(H,24,25);1H
• InChIKey: IAMRXPNYBCWNCL-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 54.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 109377762) is 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The InChIKey is IAMRXPNYBCWNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F3N6O.HI/c1-5-24-19(29-14-12-27(13-15-29)16(2)20(21,22)23)25-9-7-11-28-10-6-8-17(28)18(30)26(3)4;/h16-17H,5-15H2,1-4H3,(H,24,25);1H.

What are the key properties of 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 562.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 109377762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).