(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

C23H23F7N4O8 — CID 171400059

About (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (PubChem CID 171400059) has the molecular formula C23H23F7N4O8 and a molecular weight of 616.44 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
• PubChem CID: 171400059
• Molecular Formula: C23H23F7N4O8
• Molecular Weight: 616.44 g/mol
• Exact Mass: 616.14
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
• SMILES: O=C(COCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H23F7N4O8/c24-10-3-11(25)19(27)22(18(10)26)42-17(36)9-40-2-1-39-8-16(35)32-4-13-21(38)20(37)12(7-41-13)33-15-6-31-5-14(34-15)23(28,29)30/h3,5-6,12-13,20-21,37-38H,1-2,4,7-9H2,(H,32,35)(H,33,34)/t12-,13+,20+,21-/m0/s1
• InChIKey: QEEKXDCGQFKGIY-IYMIQRSASA-N
• XLogP: 0.71
• TPSA: 161.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.44
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (CID 171400059) is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

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

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is O=C(COCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The InChIKey is QEEKXDCGQFKGIY-IYMIQRSASA-N. The full InChI is InChI=1S/C23H23F7N4O8/c24-10-3-11(25)19(27)22(18(10)26)42-17(36)9-40-2-1-39-8-16(35)32-4-13-21(38)20(37)12(7-41-13)33-15-6-31-5-14(34-15)23(28,29)30/h3,5-6,12-13,20-21,37-38H,1-2,4,7-9H2,(H,32,35)(H,33,34)/t12-,13+,20+,21-/m0/s1.

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

(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate has a molecular weight of 616.44 g/mol, XLogP of 0.71, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 171400059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).