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

C22H28F3N7O5 — CID 171557520

About 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

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 (PubChem CID 171557520) has the molecular formula C22H28F3N7O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171557520
• Molecular Formula: C22H28F3N7O5
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc([C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)C(=O)[C@H]3O)nn2)CC1
• InChI: InChI=1S/C22H28F3N7O5/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/h8-10,12,14,18-19,34H,4-7,11H2,1-3H3,(H,27,28)/t14-,18+,19+/m0/s1
• InChIKey: UFBAELNBLFORDU-GDIGMMSISA-N
• XLogP: 2.14
• TPSA: 144.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(n2cc([C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)C(=O)[C@H]3O)nn2)CC1.

What is the InChIKey of 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?

The InChIKey is UFBAELNBLFORDU-GDIGMMSISA-N. The full InChI is InChI=1S/C22H28F3N7O5/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/h8-10,12,14,18-19,34H,4-7,11H2,1-3H3,(H,27,28)/t14-,18+,19+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 527.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171557520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).