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

C25H28F7N3O9 — CID 167221717

IUPAC(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESO=C(COCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H28F7N3O9/c26-13-7-14(27)21(29)24(20(13)28)44-19(36)12-42-6-4-40-2-1-39-3-5-41-11-16-23(38)22(37)15(10-43-16)34-18-9-33-8-17(35-18)25(30,31)32/h7-9,15-16,22-23,37-38H,1-6,10-12H2,(H,34,35)/t15-,16+,22+,23-/m0/s1
InChIKeyIOBTZPYXZTVXEW-FTJWQGMPSA-N
MW647.50 g/mol
LogP1.62
Rot. Bonds16

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

(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 167221717) has the molecular formula C25H28F7N3O9 and a molecular weight of 647.50 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID167221717
Molecular FormulaC25H28F7N3O9
Molecular Weight647.50 g/mol
Exact Mass647.17
IUPAC Name(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESO=C(COCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H28F7N3O9/c26-13-7-14(27)21(29)24(20(13)28)44-19(36)12-42-6-4-40-2-1-39-3-5-41-11-16-23(38)22(37)15(10-43-16)34-18-9-33-8-17(35-18)25(30,31)32/h7-9,15-16,22-23,37-38H,1-6,10-12H2,(H,34,35)/t15-,16+,22+,23-/m0/s1
InChIKeyIOBTZPYXZTVXEW-FTJWQGMPSA-N
XLogP1.62
TPSA150.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.50
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate (CID 167221717) is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate is O=C(COCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is IOBTZPYXZTVXEW-FTJWQGMPSA-N. The full InChI is InChI=1S/C25H28F7N3O9/c26-13-7-14(27)21(29)24(20(13)28)44-19(36)12-42-6-4-40-2-1-39-3-5-41-11-16-23(38)22(37)15(10-43-16)34-18-9-33-8-17(35-18)25(30,31)32/h7-9,15-16,22-23,37-38H,1-6,10-12H2,(H,34,35)/t15-,16+,22+,23-/m0/s1.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate?
(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 647.50 g/mol, XLogP of 1.62, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 167221717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).