N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C23H29F3IN5O — CID 111233902

About N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111233902) has the molecular formula C23H29F3IN5O and a molecular weight of 575.42 g/mol. Its IUPAC name is N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111233902
• Molecular Formula: C23H29F3IN5O
• Molecular Weight: 575.42 g/mol
• Exact Mass: 575.14
• IUPAC Name: N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(NC(C)=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
• InChI: InChI=1S/C23H28F3N5O.HI/c1-17(32)29-20-8-6-18(7-9-20)10-11-28-22(27-2)31-14-12-30(13-15-31)21-5-3-4-19(16-21)23(24,25)26;/h3-9,16H,10-15H2,1-2H3,(H,27,28)(H,29,32);1H
• InChIKey: JERROXBFOKMKRK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.42
LogP ≤ 5	4.22
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-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111233902) is N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.

What is the InChIKey of N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The InChIKey is JERROXBFOKMKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O.HI/c1-17(32)29-20-8-6-18(7-9-20)10-11-28-22(27-2)31-14-12-30(13-15-31)21-5-3-4-19(16-21)23(24,25)26;/h3-9,16H,10-15H2,1-2H3,(H,27,28)(H,29,32);1H.

What are the key properties of N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 575.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111233902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).