tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H30F3IN6O3 — CID 111046704

About tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111046704) has the molecular formula C18H30F3IN6O3 and a molecular weight of 562.38 g/mol. Its IUPAC name is tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111046704
• Molecular Formula: C18H30F3IN6O3
• Molecular Weight: 562.38 g/mol
• Exact Mass: 562.14
• IUPAC Name: tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• SMILES: Cn1ccnc1C(O)(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.I
• InChI: InChI=1S/C18H29F3N6O3.HI/c1-16(2,3)30-15(28)27-11-9-26(10-12-27)14(22)24-6-5-17(29,18(19,20)21)13-23-7-8-25(13)4;/h7-8,29H,5-6,9-12H2,1-4H3,(H2,22,24);1H
• InChIKey: FLHRKPFUTFVJFR-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 109.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.38
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111046704) is tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is Cn1ccnc1C(O)(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.I.

What is the InChIKey of tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is FLHRKPFUTFVJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N6O3.HI/c1-16(2,3)30-15(28)27-11-9-26(10-12-27)14(22)24-6-5-17(29,18(19,20)21)13-23-7-8-25(13)4;/h7-8,29H,5-6,9-12H2,1-4H3,(H2,22,24);1H.

What are the key properties of tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 562.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111046704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).