[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C18H23F3N4O4 — CID 147782184

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 147782184) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 147782184
• Molecular Formula: C18H23F3N4O4
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.17
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: C/N=C(\C=CN)c1cccc(OC2CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)n1
• InChI: InChI=1S/C18H23F3N4O4/c1-23-13(5-8-22)14-3-2-4-16(24-14)28-12-6-9-25(10-7-12)17(27)29-15(11-26)18(19,20)21/h2-5,8,12,15,26H,6-7,9-11,22H2,1H3/b8-5?,23-13+/t15-/m1/s1
• InChIKey: SOECLSCRSRMWDK-HTQCZJIESA-N
• XLogP: 1.88
• TPSA: 110.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 147782184) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is C/N=C(\C=CN)c1cccc(OC2CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)n1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The InChIKey is SOECLSCRSRMWDK-HTQCZJIESA-N. The full InChI is InChI=1S/C18H23F3N4O4/c1-23-13(5-8-22)14-3-2-4-16(24-14)28-12-6-9-25(10-7-12)17(27)29-15(11-26)18(19,20)21/h2-5,8,12,15,26H,6-7,9-11,22H2,1H3/b8-5?,23-13+/t15-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[[6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 147782184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).