tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate

C17H22F3N3O3S — CID 178151125

IUPACtert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate
SMILESC#C[C@@H]1CN(CC(O)c2csc(C(F)(F)F)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3N3O3S/c1-5-11-8-22(6-7-23(11)15(25)26-16(2,3)4)9-13(24)12-10-27-14(21-12)17(18,19)20/h1,10-11,13,24H,6-9H2,2-4H3/t11-,13?/m1/s1
InChIKeyUYACHRIWWQHOQH-JTDNENJMSA-N
MW405.44 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate

tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate (PubChem CID 178151125) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate
PubChem CID178151125
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Nametert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate
SMILESC#C[C@@H]1CN(CC(O)c2csc(C(F)(F)F)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3N3O3S/c1-5-11-8-22(6-7-23(11)15(25)26-16(2,3)4)9-13(24)12-10-27-14(21-12)17(18,19)20/h1,10-11,13,24H,6-9H2,2-4H3/t11-,13?/m1/s1
InChIKeyUYACHRIWWQHOQH-JTDNENJMSA-N
XLogP2.75
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate (CID 178151125) is tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate is C#C[C@@H]1CN(CC(O)c2csc(C(F)(F)F)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is UYACHRIWWQHOQH-JTDNENJMSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c1-5-11-8-22(6-7-23(11)15(25)26-16(2,3)4)9-13(24)12-10-27-14(21-12)17(18,19)20/h1,10-11,13,24H,6-9H2,2-4H3/t11-,13?/m1/s1.
What are the key properties of tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate?
tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178151125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).