N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide

C13H21F3N2O7 — CID 101205167

IUPACN-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N[C@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H21F3N2O7/c1-6(20)18-8-10(22)9(21)7(5-19)25-11(8)24-4-2-3-17-12(23)13(14,15)16/h7-11,19,21-22H,2-5H2,1H3,(H,17,23)(H,18,20)/t7-,8-,9+,10-,11+/m1/s1
InChIKeyPMGBPPBZXKSUBY-NZFPMDFQSA-N
MW374.31 g/mol
LogP-1.98
Rot. Bonds7

About N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide

N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 101205167) has the molecular formula C13H21F3N2O7 and a molecular weight of 374.31 g/mol. Its IUPAC name is N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
PubChem CID101205167
Molecular FormulaC13H21F3N2O7
Molecular Weight374.31 g/mol
Exact Mass374.13
IUPAC NameN-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N[C@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H21F3N2O7/c1-6(20)18-8-10(22)9(21)7(5-19)25-11(8)24-4-2-3-17-12(23)13(14,15)16/h7-11,19,21-22H,2-5H2,1H3,(H,17,23)(H,18,20)/t7-,8-,9+,10-,11+/m1/s1
InChIKeyPMGBPPBZXKSUBY-NZFPMDFQSA-N
XLogP-1.98
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
CID 91464782
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-4-yl] acetate
CID 101205164
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (CID 101205167) is N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is CC(=O)N[C@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is PMGBPPBZXKSUBY-NZFPMDFQSA-N. The full InChI is InChI=1S/C13H21F3N2O7/c1-6(20)18-8-10(22)9(21)7(5-19)25-11(8)24-4-2-3-17-12(23)13(14,15)16/h7-11,19,21-22H,2-5H2,1H3,(H,17,23)(H,18,20)/t7-,8-,9+,10-,11+/m1/s1.
What are the key properties of N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 374.31 g/mol, XLogP of -1.98, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101205167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).