4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid

C19H25F3N4O6 — CID 171557591

IUPAC4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic 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/C19H25F3N4O6/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/h6-7,9-12,15-16,27-28H,1-5,8H2,(H,24,29)(H,25,26)(H,30,31)/t9?,10?,11-,12+,15+,16-/m0/s1
InChIKeyOEWCCJHXGHHQAT-UFZXHTCVSA-N
MW462.43 g/mol
LogP0.40
Rot. Bonds6

About 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 171557591) has the molecular formula C19H25F3N4O6 and a molecular weight of 462.43 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]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID171557591
Molecular FormulaC19H25F3N4O6
Molecular Weight462.43 g/mol
Exact Mass462.17
IUPAC Name4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic 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/C19H25F3N4O6/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/h6-7,9-12,15-16,27-28H,1-5,8H2,(H,24,29)(H,25,26)(H,30,31)/t9?,10?,11-,12+,15+,16-/m0/s1
InChIKeyOEWCCJHXGHHQAT-UFZXHTCVSA-N
XLogP0.40
TPSA153.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

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]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 171557591) is 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic 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]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic 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]cyclohexane-1-carboxylic acid?
The InChIKey is OEWCCJHXGHHQAT-UFZXHTCVSA-N. The full InChI is InChI=1S/C19H25F3N4O6/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/h6-7,9-12,15-16,27-28H,1-5,8H2,(H,24,29)(H,25,26)(H,30,31)/t9?,10?,11-,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]cyclohexane-1-carboxylic acid?
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 462.43 g/mol, XLogP of 0.40, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 171557591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).