tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H26F3IN4O2 — CID 111800383

About tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111800383) has the molecular formula C20H26F3IN4O2 and a molecular weight of 538.35 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111800383
• Molecular Formula: C20H26F3IN4O2
• Molecular Weight: 538.35 g/mol
• Exact Mass: 538.11
• IUPAC Name: tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC#Cc2cccc(C(F)(F)F)c2)CC1.I
• InChI: InChI=1S/C20H25F3N4O2.HI/c1-19(2,3)29-18(28)27-12-10-26(11-13-27)17(24)25-9-5-7-15-6-4-8-16(14-15)20(21,22)23;/h4,6,8,14H,9-13H2,1-3H3,(H2,24,25);1H
• InChIKey: OBNQFNYHUJMNHJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 71.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.35
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111800383) is tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC#Cc2cccc(C(F)(F)F)c2)CC1.I.

What is the InChIKey of tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is OBNQFNYHUJMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2.HI/c1-19(2,3)29-18(28)27-12-10-26(11-13-27)17(24)25-9-5-7-15-6-4-8-16(14-15)20(21,22)23;/h4,6,8,14H,9-13H2,1-3H3,(H2,24,25);1H.

What are the key properties of tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 538.35 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111800383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).