N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide

C18H25F3N4O7 — CID 171400106

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide (PubChem CID 171400106) has the molecular formula C18H25F3N4O7 and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide
• PubChem CID: 171400106
• Molecular Formula: C18H25F3N4O7
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.17
• IUPAC Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide
• SMILES: CC(=O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H25F3N4O7/c1-10(26)7-30-2-3-31-9-15(27)23-4-12-17(29)16(28)11(8-32-12)24-14-6-22-5-13(25-14)18(19,20)21/h5-6,11-12,16-17,28-29H,2-4,7-9H2,1H3,(H,23,27)(H,24,25)/t11-,12+,16+,17-/m0/s1
• InChIKey: AUDWXMGDZUWLNH-SONRMIBWSA-N
• XLogP: -0.87
• TPSA: 152.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide?

The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide (CID 171400106) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide.

What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide?

The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide is CC(=O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide?

The InChIKey is AUDWXMGDZUWLNH-SONRMIBWSA-N. The full InChI is InChI=1S/C18H25F3N4O7/c1-10(26)7-30-2-3-31-9-15(27)23-4-12-17(29)16(28)11(8-32-12)24-14-6-22-5-13(25-14)18(19,20)21/h5-6,11-12,16-17,28-29H,2-4,7-9H2,1H3,(H,23,27)(H,24,25)/t11-,12+,16+,17-/m0/s1.

What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide?

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide has a molecular weight of 466.41 g/mol, XLogP of -0.87, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide is sourced from PubChem (CID 171400106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).