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

C15H20F3N3O2 — CID 11515466

IUPACtert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,3)23-13(22)21-8-6-20(7-9-21)12-4-5-19-10-11(12)15(16,17)18/h4-5,10H,6-9H2,1-3H3
InChIKeyWNSGYOXDQZFHRL-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.16
Rot. Bonds1

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

tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 11515466) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate
PubChem CID11515466
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,3)23-13(22)21-8-6-20(7-9-21)12-4-5-19-10-11(12)15(16,17)18/h4-5,10H,6-9H2,1-3H3
InChIKeyWNSGYOXDQZFHRL-UHFFFAOYSA-N
XLogP3.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate (CID 11515466) is tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WNSGYOXDQZFHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-14(2,3)23-13(22)21-8-6-20(7-9-21)12-4-5-19-10-11(12)15(16,17)18/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethyl)-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 11515466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).