4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid

C19H19F3N4O6 — CID 167221741

IUPAC4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H19F3N4O6/c20-19(21,22)13-6-23-7-14(26-13)25-11-8-32-12(16(28)15(11)27)5-24-17(29)9-1-3-10(4-2-9)18(30)31/h1-4,6-7,11-12,15-16,27-28H,5,8H2,(H,24,29)(H,25,26)(H,30,31)/t11-,12+,15+,16-/m0/s1
InChIKeyINHPHCXJXVAFJH-OJDYBEQGSA-N
MW456.38 g/mol
LogP0.52
Rot. Bonds6

About 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid

4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid (PubChem CID 167221741) has the molecular formula C19H19F3N4O6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
PubChem CID167221741
Molecular FormulaC19H19F3N4O6
Molecular Weight456.38 g/mol
Exact Mass456.13
IUPAC Name4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H19F3N4O6/c20-19(21,22)13-6-23-7-14(26-13)25-11-8-32-12(16(28)15(11)27)5-24-17(29)9-1-3-10(4-2-9)18(30)31/h1-4,6-7,11-12,15-16,27-28H,5,8H2,(H,24,29)(H,25,26)(H,30,31)/t11-,12+,15+,16-/m0/s1
InChIKeyINHPHCXJXVAFJH-OJDYBEQGSA-N
XLogP0.52
TPSA153.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid (CID 167221741) is 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid?
The InChIKey is INHPHCXJXVAFJH-OJDYBEQGSA-N. The full InChI is InChI=1S/C19H19F3N4O6/c20-19(21,22)13-6-23-7-14(26-13)25-11-8-32-12(16(28)15(11)27)5-24-17(29)9-1-3-10(4-2-9)18(30)31/h1-4,6-7,11-12,15-16,27-28H,5,8H2,(H,24,29)(H,25,26)(H,30,31)/t11-,12+,15+,16-/m0/s1.
What are the key properties of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid?
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid has a molecular weight of 456.38 g/mol, XLogP of 0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 167221741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).