4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

C16H16F3NO7 — CID 140782861

IUPAC4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESO=c1cc(C(F)(F)[18F])c2ccc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)cc2o1
InChIInChI=1S/C16H16F3NO7/c17-16(18,19)8-4-11(22)26-9-3-6(1-2-7(8)9)20-12-14(24)13(23)10(5-21)27-15(12)25/h1-4,10,12-15,20-21,23-25H,5H2/t10?,12?,13-,14-,15-/m1/s1/i17-1
InChIKeyWVECSVSDZGMOBQ-MCSVWSRLSA-N
MW390.30 g/mol
LogP0.02
Rot. Bonds3

About 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 140782861) has the molecular formula C16H16F3NO7 and a molecular weight of 390.30 g/mol. Its IUPAC name is 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID140782861
Molecular FormulaC16H16F3NO7
Molecular Weight390.30 g/mol
Exact Mass390.09
IUPAC Name4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESO=c1cc(C(F)(F)[18F])c2ccc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)cc2o1
InChIInChI=1S/C16H16F3NO7/c17-16(18,19)8-4-11(22)26-9-3-6(1-2-7(8)9)20-12-14(24)13(23)10(5-21)27-15(12)25/h1-4,10,12-15,20-21,23-25H,5H2/t10?,12?,13-,14-,15-/m1/s1/i17-1
InChIKeyWVECSVSDZGMOBQ-MCSVWSRLSA-N
XLogP0.02
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100348
3-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565243
4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782853
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565244
4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782844
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
CID 129087921
3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782809

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 140782861) is 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is O=c1cc(C(F)(F)[18F])c2ccc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)cc2o1.
What is the InChIKey of 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is WVECSVSDZGMOBQ-MCSVWSRLSA-N. The full InChI is InChI=1S/C16H16F3NO7/c17-16(18,19)8-4-11(22)26-9-3-6(1-2-7(8)9)20-12-14(24)13(23)10(5-21)27-15(12)25/h1-4,10,12-15,20-21,23-25H,5H2/t10?,12?,13-,14-,15-/m1/s1/i17-1.
What are the key properties of 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 390.30 g/mol, XLogP of 0.02, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 140782861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).