2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride

C7H12ClF3N2O4 — CID 10016544

IUPAC2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride
SMILESCl.O=C(N[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O4.ClH/c8-7(9,10)6(16)12-5-4(15)3(14)2(13)1-11-5;/h2-5,11,13-15H,1H2,(H,12,16);1H/t2-,3-,4-,5+;/m1./s1
InChIKeyAPHNZZBDBUMEKV-VTJTUFIXSA-N
MW280.63 g/mol
LogP-1.90
Rot. Bonds1

About 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride

2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride (PubChem CID 10016544) has the molecular formula C7H12ClF3N2O4 and a molecular weight of 280.63 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride
PubChem CID10016544
Molecular FormulaC7H12ClF3N2O4
Molecular Weight280.63 g/mol
Exact Mass280.04
IUPAC Name2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride
SMILESCl.O=C(N[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O4.ClH/c8-7(9,10)6(16)12-5-4(15)3(14)2(13)1-11-5;/h2-5,11,13-15H,1H2,(H,12,16);1H/t2-,3-,4-,5+;/m1./s1
InChIKeyAPHNZZBDBUMEKV-VTJTUFIXSA-N
XLogP-1.90
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride (CID 10016544) is 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride is Cl.O=C(N[C@@H]1NC[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,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride?
The InChIKey is APHNZZBDBUMEKV-VTJTUFIXSA-N. The full InChI is InChI=1S/C7H11F3N2O4.ClH/c8-7(9,10)6(16)12-5-4(15)3(14)2(13)1-11-5;/h2-5,11,13-15H,1H2,(H,12,16);1H/t2-,3-,4-,5+;/m1./s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride?
2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride has a molecular weight of 280.63 g/mol, XLogP of -1.90, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 10016544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).