(2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26F3NO6 — CID 89260919

About (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89260919) has the molecular formula C22H26F3NO6 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 89260919
• Molecular Formula: C22H26F3NO6
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.17
• IUPAC Name: (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(O)(c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)ccc2N)cc1)C(F)(F)F
• InChI: InChI=1S/C22H26F3NO6/c1-21(31,22(23,24)25)14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)26)20-19(30)18(29)17(28)16(10-27)32-20/h2-7,9,16-20,27-31H,8,10,26H2,1H3/t16-,17-,18?,19-,20+,21?/m1/s1
• InChIKey: OSPWGNBBZJFXJM-FHNQHNFYSA-N
• XLogP: 1.14
• TPSA: 136.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89260919) is (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(O)(c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)ccc2N)cc1)C(F)(F)F.

What is the InChIKey of (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is OSPWGNBBZJFXJM-FHNQHNFYSA-N. The full InChI is InChI=1S/C22H26F3NO6/c1-21(31,22(23,24)25)14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)26)20-19(30)18(29)17(28)16(10-27)32-20/h2-7,9,16-20,27-31H,8,10,26H2,1H3/t16-,17-,18?,19-,20+,21?/m1/s1.

What are the key properties of (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 457.45 g/mol, XLogP of 1.14, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89260919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).