N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide

C15H20F6N2O8 — CID 10457413

IUPACN-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C[C@@H](NC(=O)C(F)(F)F)C1O)C(F)(F)F
InChIInChI=1S/C15H20F6N2O8/c16-14(17,18)12(28)22-5-1-4(30-11-10(27)9(26)7(3-24)31-11)2-6(8(5)25)23-13(29)15(19,20)21/h4-11,24-27H,1-3H2,(H,22,28)(H,23,29)/t4?,5-,6?,7-,8?,9-,10+,11+/m1/s1
InChIKeyDESVAXQLNZMZEH-DBVYZSFOSA-N
MW470.32 g/mol
LogP-1.94
Rot. Bonds5

About N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide

N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 10457413) has the molecular formula C15H20F6N2O8 and a molecular weight of 470.32 g/mol. Its IUPAC name is N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID10457413
Molecular FormulaC15H20F6N2O8
Molecular Weight470.32 g/mol
Exact Mass470.11
IUPAC NameN-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C[C@@H](NC(=O)C(F)(F)F)C1O)C(F)(F)F
InChIInChI=1S/C15H20F6N2O8/c16-14(17,18)12(28)22-5-1-4(30-11-10(27)9(26)7(3-24)31-11)2-6(8(5)25)23-13(29)15(19,20)21/h4-11,24-27H,1-3H2,(H,22,28)(H,23,29)/t4?,5-,6?,7-,8?,9-,10+,11+/m1/s1
InChIKeyDESVAXQLNZMZEH-DBVYZSFOSA-N
XLogP-1.94
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.32
LogP ≤ 5-1.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 138660653
2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 172641852
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162914575
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154452066

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide (CID 10457413) is N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide is O=C(NC1CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C[C@@H](NC(=O)C(F)(F)F)C1O)C(F)(F)F.
What is the InChIKey of N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is DESVAXQLNZMZEH-DBVYZSFOSA-N. The full InChI is InChI=1S/C15H20F6N2O8/c16-14(17,18)12(28)22-5-1-4(30-11-10(27)9(26)7(3-24)31-11)2-6(8(5)25)23-13(29)15(19,20)21/h4-11,24-27H,1-3H2,(H,22,28)(H,23,29)/t4?,5-,6?,7-,8?,9-,10+,11+/m1/s1.
What are the key properties of N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide?
N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 470.32 g/mol, XLogP of -1.94, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10457413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).