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

C22H25F3N4O6 — CID 177015650

IUPACpropan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate
SMILESCC(C)OC(=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/C22H25F3N4O6/c1-11(2)35-21(33)13-5-3-12(4-6-13)20(32)27-7-15-19(31)18(30)14(10-34-15)28-17-9-26-8-16(29-17)22(23,24)25/h3-6,8-9,11,14-15,18-19,30-31H,7,10H2,1-2H3,(H,27,32)(H,28,29)/t14-,15+,18+,19-/m0/s1
InChIKeyXHCUNJPPLYYJLE-SFUIVIKGSA-N
MW498.46 g/mol
LogP1.39
Rot. Bonds7

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

propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate (PubChem CID 177015650) has the molecular formula C22H25F3N4O6 and a molecular weight of 498.46 g/mol. Its IUPAC name is propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate
PubChem CID177015650
Molecular FormulaC22H25F3N4O6
Molecular Weight498.46 g/mol
Exact Mass498.17
IUPAC Namepropan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate
SMILESCC(C)OC(=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/C22H25F3N4O6/c1-11(2)35-21(33)13-5-3-12(4-6-13)20(32)27-7-15-19(31)18(30)14(10-34-15)28-17-9-26-8-16(29-17)22(23,24)25/h3-6,8-9,11,14-15,18-19,30-31H,7,10H2,1-2H3,(H,27,32)(H,28,29)/t14-,15+,18+,19-/m0/s1
InChIKeyXHCUNJPPLYYJLE-SFUIVIKGSA-N
XLogP1.39
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate with MolForge

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Related Compounds

US10167279, Example 152
CID 134609533
(+/-)-Ethyl 4-(1-((5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)amino)butyl)benzoate
CID 67983601
[4-(3-Hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 164533410
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]-9-oxofluorene-2-carboxylic acid
CID 167221466
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 167221949
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 167221983
4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 170982665
2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 170982711
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(4-methylphenyl)pyridine-3-carboxamide
CID 171400081

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate?
The IUPAC name of propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate (CID 177015650) is propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate is CC(C)OC(=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 propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate?
The InChIKey is XHCUNJPPLYYJLE-SFUIVIKGSA-N. The full InChI is InChI=1S/C22H25F3N4O6/c1-11(2)35-21(33)13-5-3-12(4-6-13)20(32)27-7-15-19(31)18(30)14(10-34-15)28-17-9-26-8-16(29-17)22(23,24)25/h3-6,8-9,11,14-15,18-19,30-31H,7,10H2,1-2H3,(H,27,32)(H,28,29)/t14-,15+,18+,19-/m0/s1.
What are the key properties of propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate?
propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate has a molecular weight of 498.46 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoate is sourced from PubChem (CID 177015650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).