1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C18H34F3IN6O — CID 109376694

About 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 109376694) has the molecular formula C18H34F3IN6O and a molecular weight of 534.41 g/mol. Its IUPAC name is 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 109376694
• Molecular Formula: C18H34F3IN6O
• Molecular Weight: 534.41 g/mol
• Exact Mass: 534.18
• IUPAC Name: 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCCN1CCCC(C(N)=O)C1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H33F3N6O.HI/c1-14(18(19,20)21)26-9-11-27(12-10-26)17(23-2)24-6-4-8-25-7-3-5-15(13-25)16(22)28;/h14-15H,3-13H2,1-2H3,(H2,22,28)(H,23,24);1H
• InChIKey: OIJSTUGMUZDDMM-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 77.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	1.34
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-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 109376694) is 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is C/N=C(\NCCCN1CCCC(C(N)=O)C1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is OIJSTUGMUZDDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N6O.HI/c1-14(18(19,20)21)26-9-11-27(12-10-26)17(23-2)24-6-4-8-25-7-3-5-15(13-25)16(22)28;/h14-15H,3-13H2,1-2H3,(H2,22,28)(H,23,24);1H.

What are the key properties of 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?

1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 534.41 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 109376694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).