tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate

C21H31F3N6O6 — CID 170982639

IUPACtert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C21H31F3N6O6/c1-20(2,3)36-19(34)30-6-4-29(5-7-30)18(33)26-8-13-17(32)16(31)12(11-35-13)27-15-10-25-9-14(28-15)21(22,23)24/h9-10,12-13,16-17,31-32H,4-8,11H2,1-3H3,(H,26,33)(H,27,28)/t12-,13+,16+,17-/m0/s1
InChIKeyIBRGGWCNRNCOKU-IXKJSCDLSA-N
MW520.51 g/mol
LogP0.66
Rot. Bonds4

About tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 170982639) has the molecular formula C21H31F3N6O6 and a molecular weight of 520.51 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID170982639
Molecular FormulaC21H31F3N6O6
Molecular Weight520.51 g/mol
Exact Mass520.23
IUPAC Nametert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C21H31F3N6O6/c1-20(2,3)36-19(34)30-6-4-29(5-7-30)18(33)26-8-13-17(32)16(31)12(11-35-13)27-15-10-25-9-14(28-15)21(22,23)24/h9-10,12-13,16-17,31-32H,4-8,11H2,1-3H3,(H,26,33)(H,27,28)/t12-,13+,16+,17-/m0/s1
InChIKeyIBRGGWCNRNCOKU-IXKJSCDLSA-N
XLogP0.66
TPSA149.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate (CID 170982639) is tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(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 tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is IBRGGWCNRNCOKU-IXKJSCDLSA-N. The full InChI is InChI=1S/C21H31F3N6O6/c1-20(2,3)36-19(34)30-6-4-29(5-7-30)18(33)26-8-13-17(32)16(31)12(11-35-13)27-15-10-25-9-14(28-15)21(22,23)24/h9-10,12-13,16-17,31-32H,4-8,11H2,1-3H3,(H,26,33)(H,27,28)/t12-,13+,16+,17-/m0/s1.
What are the key properties of tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 520.51 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170982639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).