N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide

C21H30F3NO8S — CID 66650601

About N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide (PubChem CID 66650601) has the molecular formula C21H30F3NO8S and a molecular weight of 513.53 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide
• PubChem CID: 66650601
• Molecular Formula: C21H30F3NO8S
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)CCOCCOCCSc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H30F3NO8S/c1-13(27)25-19-18(29)17(28)16(12-26)33-20(19,30)5-6-31-7-8-32-9-10-34-15-4-2-3-14(11-15)21(22,23)24/h2-4,11,16-19,26,28-30H,5-10,12H2,1H3,(H,25,27)/t16-,17-,18+,19-,20-/m1/s1
• InChIKey: TWXXLEDPBNRZGI-OUUBHVDSSA-N
• XLogP: 0.53
• TPSA: 137.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide (CID 66650601) is N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)CCOCCOCCSc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide?

The InChIKey is TWXXLEDPBNRZGI-OUUBHVDSSA-N. The full InChI is InChI=1S/C21H30F3NO8S/c1-13(27)25-19-18(29)17(28)16(12-26)33-20(19,30)5-6-31-7-8-32-9-10-34-15-4-2-3-14(11-15)21(22,23)24/h2-4,11,16-19,26,28-30H,5-10,12H2,1H3,(H,25,27)/t16-,17-,18+,19-,20-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide has a molecular weight of 513.53 g/mol, XLogP of 0.53, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide is sourced from PubChem (CID 66650601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).