ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H27F3IN7O2 — CID 111775173

About ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111775173) has the molecular formula C17H27F3IN7O2 and a molecular weight of 545.35 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111775173
• Molecular Formula: C17H27F3IN7O2
• Molecular Weight: 545.35 g/mol
• Exact Mass: 545.12
• IUPAC Name: ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(=N/C)NCCNc2nccc(C(F)(F)F)n2)CC1.I
• InChI: InChI=1S/C17H26F3N7O2.HI/c1-3-29-16(28)27-10-5-12(6-11-27)25-14(21-2)23-8-9-24-15-22-7-4-13(26-15)17(18,19)20;/h4,7,12H,3,5-6,8-11H2,1-2H3,(H2,21,23,25)(H,22,24,26);1H
• InChIKey: PZBCZQGHSLJMCV-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 103.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.35
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111775173) is ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCNc2nccc(C(F)(F)F)n2)CC1.I.

What is the InChIKey of ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is PZBCZQGHSLJMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N7O2.HI/c1-3-29-16(28)27-10-5-12(6-11-27)25-14(21-2)23-8-9-24-15-22-7-4-13(26-15)17(18,19)20;/h4,7,12H,3,5-6,8-11H2,1-2H3,(H2,21,23,25)(H,22,24,26);1H.

What are the key properties of ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 545.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111775173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).