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

C21H27F3IN5O2 — CID 109378945

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

N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 109378945) has the molecular formula C21H27F3IN5O2 and a molecular weight of 565.38 g/mol. Its IUPAC name is N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 109378945
• Molecular Formula: C21H27F3IN5O2
• Molecular Weight: 565.38 g/mol
• Exact Mass: 565.12
• IUPAC Name: N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C21H26F3N5O2.HI/c1-15(21(22,23)24)28-9-11-29(12-10-28)20(25-2)26-14-16-5-7-17(8-6-16)27-19(30)18-4-3-13-31-18;/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26)(H,27,30);1H
• InChIKey: GKYPXKOERAYUSM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 109378945) is N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

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

The canonical SMILES for N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is GKYPXKOERAYUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2.HI/c1-15(21(22,23)24)28-9-11-29(12-10-28)20(25-2)26-14-16-5-7-17(8-6-16)27-19(30)18-4-3-13-31-18;/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26)(H,27,30);1H.

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

N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 565.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 109378945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).