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

C27H23F7N4O7 — CID 171400138

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

(2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate (PubChem CID 171400138) has the molecular formula C27H23F7N4O7 and a molecular weight of 648.49 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate
• PubChem CID: 171400138
• Molecular Formula: C27H23F7N4O7
• Molecular Weight: 648.49 g/mol
• Exact Mass: 648.15
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate
• SMILES: O=C(Cc1ccc(OCC(=O)Oc2c(F)c(F)cc(F)c2F)cc1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C27H23F7N4O7/c28-14-6-15(29)23(31)26(22(14)30)45-21(40)11-43-13-3-1-12(2-4-13)5-20(39)36-7-17-25(42)24(41)16(10-44-17)37-19-9-35-8-18(38-19)27(32,33)34/h1-4,6,8-9,16-17,24-25,41-42H,5,7,10-11H2,(H,36,39)(H,37,38)/t16-,17+,24+,25-/m0/s1
• InChIKey: CKBYQPIATQGSGM-TXUMWKRHSA-N
• XLogP: 2.30
• TPSA: 152.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.49
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate (CID 171400138) is (2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate.

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

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate is O=C(Cc1ccc(OCC(=O)Oc2c(F)c(F)cc(F)c2F)cc1)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-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate?

The InChIKey is CKBYQPIATQGSGM-TXUMWKRHSA-N. The full InChI is InChI=1S/C27H23F7N4O7/c28-14-6-15(29)23(31)26(22(14)30)45-21(40)11-43-13-3-1-12(2-4-13)5-20(39)36-7-17-25(42)24(41)16(10-44-17)37-19-9-35-8-18(38-19)27(32,33)34/h1-4,6,8-9,16-17,24-25,41-42H,5,7,10-11H2,(H,36,39)(H,37,38)/t16-,17+,24+,25-/m0/s1.

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

(2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate has a molecular weight of 648.49 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate is sourced from PubChem (CID 171400138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).