N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide

C15H18F3NO6 — CID 166515097

IUPACN-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@]1(O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO6/c16-15(17,18)13(23)19-12-11(22)10(21)9(7-20)25-14(12,24)6-8-4-2-1-3-5-8/h1-5,9-12,20-22,24H,6-7H2,(H,19,23)/t9-,10+,11+,12-,14-/m1/s1
InChIKeyCGPOXAKORAOJBK-OIRVYTLQSA-N
MW365.30 g/mol
LogP-0.92
Rot. Bonds4

About N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 166515097) has the molecular formula C15H18F3NO6 and a molecular weight of 365.30 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID166515097
Molecular FormulaC15H18F3NO6
Molecular Weight365.30 g/mol
Exact Mass365.11
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@]1(O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO6/c16-15(17,18)13(23)19-12-11(22)10(21)9(7-20)25-14(12,24)6-8-4-2-1-3-5-8/h1-5,9-12,20-22,24H,6-7H2,(H,19,23)/t9-,10+,11+,12-,14-/m1/s1
InChIKeyCGPOXAKORAOJBK-OIRVYTLQSA-N
XLogP-0.92
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
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CID 137660149
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide
CID 7074901
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide
CID 11872077
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]pent-4-enamide
CID 16103090
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(2-phenylethoxy)oxan-3-yl]pentanamide
CID 16103098
N-[(2S,3R,4R,5S,6R)-6-(2,3-dihydroxypropoxymethyl)-4,5-dihydroxy-2-(2-phenylethoxy)oxan-3-yl]pentanamide
CID 16103103
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-phenylbutoxy)oxan-3-yl]acetamide
CID 16103127
potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate
CID 23671838

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide (CID 166515097) is N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@]1(O)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CGPOXAKORAOJBK-OIRVYTLQSA-N. The full InChI is InChI=1S/C15H18F3NO6/c16-15(17,18)13(23)19-12-11(22)10(21)9(7-20)25-14(12,24)6-8-4-2-1-3-5-8/h1-5,9-12,20-22,24H,6-7H2,(H,19,23)/t9-,10+,11+,12-,14-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 365.30 g/mol, XLogP of -0.92, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166515097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).