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

C23H36F3N5O5 — CID 167222028

IUPACtert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C23H36F3N5O5/c1-22(2,3)36-21(34)31-8-5-14(6-9-31)4-7-27-10-16-20(33)19(32)15(13-35-16)29-18-12-28-11-17(30-18)23(24,25)26/h11-12,14-16,19-20,27,32-33H,4-10,13H2,1-3H3,(H,29,30)/t15-,16+,19+,20-/m0/s1
InChIKeyGXFDLQSZLVOSCZ-FIYPYCPBSA-N
MW519.57 g/mol
LogP2.02
Rot. Bonds7

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

tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 167222028) has the molecular formula C23H36F3N5O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate
PubChem CID167222028
Molecular FormulaC23H36F3N5O5
Molecular Weight519.57 g/mol
Exact Mass519.27
IUPAC Nametert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C23H36F3N5O5/c1-22(2,3)36-21(34)31-8-5-14(6-9-31)4-7-27-10-16-20(33)19(32)15(13-35-16)29-18-12-28-11-17(30-18)23(24,25)26/h11-12,14-16,19-20,27,32-33H,4-10,13H2,1-3H3,(H,29,30)/t15-,16+,19+,20-/m0/s1
InChIKeyGXFDLQSZLVOSCZ-FIYPYCPBSA-N
XLogP2.02
TPSA129.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate (CID 167222028) is tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNC[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-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is GXFDLQSZLVOSCZ-FIYPYCPBSA-N. The full InChI is InChI=1S/C23H36F3N5O5/c1-22(2,3)36-21(34)31-8-5-14(6-9-31)4-7-27-10-16-20(33)19(32)15(13-35-16)29-18-12-28-11-17(30-18)23(24,25)26/h11-12,14-16,19-20,27,32-33H,4-10,13H2,1-3H3,(H,29,30)/t15-,16+,19+,20-/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 519.57 g/mol, XLogP of 2.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167222028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).