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

C22H31F3N4O7 — CID 167221417

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

2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide (PubChem CID 167221417) has the molecular formula C22H31F3N4O7 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
• PubChem CID: 167221417
• Molecular Formula: C22H31F3N4O7
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
• SMILES: O=C(COCCOCC(=O)C1CCCC1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H31F3N4O7/c23-22(24,25)17-8-26-9-18(29-17)28-14-10-36-16(21(33)20(14)32)7-27-19(31)12-35-6-5-34-11-15(30)13-3-1-2-4-13/h8-9,13-14,16,20-21,32-33H,1-7,10-12H2,(H,27,31)(H,28,29)/t14-,16+,20+,21-/m0/s1
• InChIKey: LDJOEVIQSQGOQF-IWMXFIMRSA-N
• XLogP: 0.31
• TPSA: 152.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	0.31
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 2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide?

The IUPAC name of 2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide (CID 167221417) is 2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide is O=C(COCCOCC(=O)C1CCCC1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

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

The InChIKey is LDJOEVIQSQGOQF-IWMXFIMRSA-N. The full InChI is InChI=1S/C22H31F3N4O7/c23-22(24,25)17-8-26-9-18(29-17)28-14-10-36-16(21(33)20(14)32)7-27-19(31)12-35-6-5-34-11-15(30)13-3-1-2-4-13/h8-9,13-14,16,20-21,32-33H,1-7,10-12H2,(H,27,31)(H,28,29)/t14-,16+,20+,21-/m0/s1.

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

2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide has a molecular weight of 520.51 g/mol, XLogP of 0.31, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide is sourced from PubChem (CID 167221417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).