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

C22H30F3N7O5 — CID 171558736

IUPACtert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc([C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1
InChIInChI=1S/C22H30F3N7O5/c1-21(2,3)37-20(35)31-6-4-12(5-7-31)32-10-13(29-30-32)19-18(34)17(33)14(11-36-19)27-16-9-26-8-15(28-16)22(23,24)25/h8-10,12,14,17-19,33-34H,4-7,11H2,1-3H3,(H,27,28)/t14-,17+,18+,19+/m0/s1
InChIKeyLRBLTZIZBWBENK-JEDBISTDSA-N
MW529.52 g/mol
LogP1.93
Rot. Bonds4

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

tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 171558736) has the molecular formula C22H30F3N7O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID171558736
Molecular FormulaC22H30F3N7O5
Molecular Weight529.52 g/mol
Exact Mass529.23
IUPAC Nametert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc([C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1
InChIInChI=1S/C22H30F3N7O5/c1-21(2,3)37-20(35)31-6-4-12(5-7-31)32-10-13(29-30-32)19-18(34)17(33)14(11-36-19)27-16-9-26-8-15(28-16)22(23,24)25/h8-10,12,14,17-19,33-34H,4-7,11H2,1-3H3,(H,27,28)/t14-,17+,18+,19+/m0/s1
InChIKeyLRBLTZIZBWBENK-JEDBISTDSA-N
XLogP1.93
TPSA147.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid
CID 171557243
tert-butyl 4-[4-[(2R,3S,5S)-3-hydroxy-4-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
CID 171557520
(2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558137
(3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate (CID 171558736) is tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc([C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LRBLTZIZBWBENK-JEDBISTDSA-N. The full InChI is InChI=1S/C22H30F3N7O5/c1-21(2,3)37-20(35)31-6-4-12(5-7-31)32-10-13(29-30-32)19-18(34)17(33)14(11-36-19)27-16-9-26-8-15(28-16)22(23,24)25/h8-10,12,14,17-19,33-34H,4-7,11H2,1-3H3,(H,27,28)/t14-,17+,18+,19+/m0/s1.
What are the key properties of tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171558736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).