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

C22H29F3N2O12 — CID 54176873

IUPACN-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N[C@]1(O)[C@H](Oc2ccc(NC(=O)C(F)(F)F)cc2)O[C@H](CO)[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H]1O
InChIInChI=1S/C22H29F3N2O12/c1-9(30)27-21(35)18(33)17(39-15-6-12(31)16(32)13(7-28)37-15)14(8-29)38-20(21)36-11-4-2-10(3-5-11)26-19(34)22(23,24)25/h2-5,12-18,20,28-29,31-33,35H,6-8H2,1H3,(H,26,34)(H,27,30)/t12-,13-,14-,15+,16+,17-,18+,20-,21-/m1/s1
InChIKeyOYZZTSMGNUVYBK-NYPMFTCPSA-N
MW570.47 g/mol
LogP-2.32
Rot. Bonds8

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

N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 54176873) has the molecular formula C22H29F3N2O12 and a molecular weight of 570.47 g/mol. Its IUPAC name is N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID54176873
Molecular FormulaC22H29F3N2O12
Molecular Weight570.47 g/mol
Exact Mass570.17
IUPAC NameN-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N[C@]1(O)[C@H](Oc2ccc(NC(=O)C(F)(F)F)cc2)O[C@H](CO)[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H]1O
InChIInChI=1S/C22H29F3N2O12/c1-9(30)27-21(35)18(33)17(39-15-6-12(31)16(32)13(7-28)37-15)14(8-29)38-20(21)36-11-4-2-10(3-5-11)26-19(34)22(23,24)25/h2-5,12-18,20,28-29,31-33,35H,6-8H2,1H3,(H,26,34)(H,27,30)/t12-,13-,14-,15+,16+,17-,18+,20-,21-/m1/s1
InChIKeyOYZZTSMGNUVYBK-NYPMFTCPSA-N
XLogP-2.32
TPSA216.50 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 5-2.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

N-[(2R,3R,4S,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 67797486
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
N-[4-[(2R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 58061927
N-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl]oxyphenyl]acetamide
CID 123766726
ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
CID 164565492
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide
CID 66681402
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56606853
N-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 18659288

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide (CID 54176873) is N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide is CC(=O)N[C@]1(O)[C@H](Oc2ccc(NC(=O)C(F)(F)F)cc2)O[C@H](CO)[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H]1O.
What is the InChIKey of N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is OYZZTSMGNUVYBK-NYPMFTCPSA-N. The full InChI is InChI=1S/C22H29F3N2O12/c1-9(30)27-21(35)18(33)17(39-15-6-12(31)16(32)13(7-28)37-15)14(8-29)38-20(21)36-11-4-2-10(3-5-11)26-19(34)22(23,24)25/h2-5,12-18,20,28-29,31-33,35H,6-8H2,1H3,(H,26,34)(H,27,30)/t12-,13-,14-,15+,16+,17-,18+,20-,21-/m1/s1.
What are the key properties of N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 570.47 g/mol, XLogP of -2.32, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3R,4S,5S,6R)-3-acetamido-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 54176873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).