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

C16H16F3N5O5 — CID 171558036

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

N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide (PubChem CID 171558036) has the molecular formula C16H16F3N5O5 and a molecular weight of 415.33 g/mol. Its IUPAC name is N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide
• PubChem CID: 171558036
• Molecular Formula: C16H16F3N5O5
• Molecular Weight: 415.33 g/mol
• Exact Mass: 415.11
• IUPAC Name: N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide
• SMILES: O=C(NC[C@H]1OCC(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncco1
• InChI: InChI=1S/C16H16F3N5O5/c17-16(18,19)10-5-20-6-11(24-10)22-3-8-7-29-9(13(26)12(8)25)4-23-14(27)15-21-1-2-28-15/h1-3,5-6,8-9,12-13,25-26H,4,7H2,(H,23,27)/b22-3+/t8?,9-,12-,13+/m1/s1
• InChIKey: PQXKQWDKQKGCFW-WIMPTJBNSA-N
• XLogP: 0.35
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.33
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide (CID 171558036) is N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide.

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

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

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

The InChIKey is PQXKQWDKQKGCFW-WIMPTJBNSA-N. The full InChI is InChI=1S/C16H16F3N5O5/c17-16(18,19)10-5-20-6-11(24-10)22-3-8-7-29-9(13(26)12(8)25)4-23-14(27)15-21-1-2-28-15/h1-3,5-6,8-9,12-13,25-26H,4,7H2,(H,23,27)/b22-3+/t8?,9-,12-,13+/m1/s1.

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

N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide has a molecular weight of 415.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 171558036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).