N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C17H31F3IN5O — CID 109377606

About N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 109377606) has the molecular formula C17H31F3IN5O and a molecular weight of 505.37 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 109377606
• Molecular Formula: C17H31F3IN5O
• Molecular Weight: 505.37 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NC1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C17H30F3N5O.HI/c1-13(17(18,19)20)24-8-10-25(11-9-24)16(21-2)22-12-15(26)23-14-6-4-3-5-7-14;/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,26);1H
• InChIKey: WASOJUOMRMNEGN-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 109377606) is N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

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

The canonical SMILES for N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is WASOJUOMRMNEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O.HI/c1-13(17(18,19)20)24-8-10-25(11-9-24)16(21-2)22-12-15(26)23-14-6-4-3-5-7-14;/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,26);1H.

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

N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 505.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 109377606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).