N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide

C17H18F3N5O4 — CID 171558463

About N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide

N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide (PubChem CID 171558463) has the molecular formula C17H18F3N5O4 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide
• PubChem CID: 171558463
• Molecular Formula: C17H18F3N5O4
• Molecular Weight: 413.36 g/mol
• Exact Mass: 413.13
• IUPAC Name: N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide
• SMILES: C[C@@H]1[C@H](O)C(/C=N/c2cncc(C(F)(F)F)n2)CO[C@@H]1CNC(=O)c1ncco1
• InChI: InChI=1S/C17H18F3N5O4/c1-9-11(5-24-15(27)16-22-2-3-28-16)29-8-10(14(9)26)4-23-13-7-21-6-12(25-13)17(18,19)20/h2-4,6-7,9-11,14,26H,5,8H2,1H3,(H,24,27)/b23-4+/t9-,10?,11+,14-/m0/s1
• InChIKey: HVRMBVNSHLNIIF-UTIMNZSQSA-N
• XLogP: 1.63
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.36
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide?

The IUPAC name of N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide (CID 171558463) is N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide.

What is the SMILES notation for N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide?

The canonical SMILES for N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide is C[C@@H]1[C@H](O)C(/C=N/c2cncc(C(F)(F)F)n2)CO[C@@H]1CNC(=O)c1ncco1.

What is the InChIKey of N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide?

The InChIKey is HVRMBVNSHLNIIF-UTIMNZSQSA-N. The full InChI is InChI=1S/C17H18F3N5O4/c1-9-11(5-24-15(27)16-22-2-3-28-16)29-8-10(14(9)26)4-23-13-7-21-6-12(25-13)17(18,19)20/h2-4,6-7,9-11,14,26H,5,8H2,1H3,(H,24,27)/b23-4+/t9-,10?,11+,14-/m0/s1.

What are the key properties of N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide?

N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide has a molecular weight of 413.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R,4R)-4-hydroxy-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 171558463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).