1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

C20H38F3IN6O — CID 109379161

About 1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 109379161) has the molecular formula C20H38F3IN6O and a molecular weight of 562.46 g/mol. Its IUPAC name is 1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 109379161
• Molecular Formula: C20H38F3IN6O
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.21
• IUPAC Name: 1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C20H37F3N6O.HI/c1-3-25-19(29-14-12-28(13-15-29)16(2)20(21,22)23)26-8-4-5-9-27-10-6-17(7-11-27)18(24)30;/h16-17H,3-15H2,1-2H3,(H2,24,30)(H,25,26);1H
• InChIKey: KNFSNMVATNKRHL-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 77.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
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-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 109379161) is 1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

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

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

1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 562.46 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 109379161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).