2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide

C8H13F3N2O5 — CID 11778086

IUPAC2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide
SMILESO=C(N[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O5/c9-8(10,11)7(18)13-6-5(17)4(16)3(15)2(1-14)12-6/h2-6,12,14-17H,1H2,(H,13,18)/t2-,3-,4+,5-,6+/m1/s1
InChIKeyZOEOEJSRHVQQJT-DVKNGEFBSA-N
MW274.20 g/mol
LogP-2.96
Rot. Bonds2

About 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide

2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide (PubChem CID 11778086) has the molecular formula C8H13F3N2O5 and a molecular weight of 274.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide
PubChem CID11778086
Molecular FormulaC8H13F3N2O5
Molecular Weight274.20 g/mol
Exact Mass274.08
IUPAC Name2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide
SMILESO=C(N[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O5/c9-8(10,11)7(18)13-6-5(17)4(16)3(15)2(1-14)12-6/h2-6,12,14-17H,1H2,(H,13,18)/t2-,3-,4+,5-,6+/m1/s1
InChIKeyZOEOEJSRHVQQJT-DVKNGEFBSA-N
XLogP-2.96
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.20
LogP ≤ 5-2.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxamide
CID 76314822
N-[3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]-2,2,2-trifluoroacetamide
CID 20757634
N-[(3R,4R)-3,4-dihydroxypiperidin-2-yl]-2,2,2-trifluoroacetamide
CID 88945088
2,2,2-trifluoro-N-[(2R,3R,4S,5S)-3,4,5-trihydroxypiperidin-2-yl]acetamide
CID 139641829
N-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]-2,2,2-trifluoroacetamide
CID 9838026
N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]-2,2,2-trifluoroacetamide
CID 9903259
2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride
CID 10016544
2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide
CID 10016545
CID 58241252
CID 58241252
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)piperidin-2-yl]acetamide
CID 129715954
N-[[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)piperidin-1-yl]methyl]acetamide
CID 140331070
N-[1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]acetamide
CID 141312235

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide (CID 11778086) is 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide is O=C(N[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide?
The InChIKey is ZOEOEJSRHVQQJT-DVKNGEFBSA-N. The full InChI is InChI=1S/C8H13F3N2O5/c9-8(10,11)7(18)13-6-5(17)4(16)3(15)2(1-14)12-6/h2-6,12,14-17H,1H2,(H,13,18)/t2-,3-,4+,5-,6+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide has a molecular weight of 274.20 g/mol, XLogP of -2.96, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]acetamide is sourced from PubChem (CID 11778086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).