tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C21H28F3N3O2 — CID 141412655

IUPACtert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESC#Cc1cnc(N2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O2/c1-8-14-11-15(21(22,23)24)17(25-12-14)26-9-10-27(16(13-26)19(2,3)4)18(28)29-20(5,6)7/h1,11-12,16H,9-10,13H2,2-7H3
InChIKeyLZEROYFPSVVXMN-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.55
Rot. Bonds1

About tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 141412655) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID141412655
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Nametert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESC#Cc1cnc(N2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O2/c1-8-14-11-15(21(22,23)24)17(25-12-14)26-9-10-27(16(13-26)19(2,3)4)18(28)29-20(5,6)7/h1,11-12,16H,9-10,13H2,2-7H3
InChIKeyLZEROYFPSVVXMN-UHFFFAOYSA-N
XLogP4.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 157164217
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate
CID 162725383
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 56595566
tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125508
tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162414
tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 134494661
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427
tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499530
tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 141412655) is tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is C#Cc1cnc(N2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LZEROYFPSVVXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-8-14-11-15(21(22,23)24)17(25-12-14)26-9-10-27(16(13-26)19(2,3)4)18(28)29-20(5,6)7/h1,11-12,16H,9-10,13H2,2-7H3.
What are the key properties of tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 141412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).