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

C25H32F6N6O2 — CID 87622024

IUPACtert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(C(F)(F)F)c2)CC1.FC(F)(F)c1cncc(N2CCNCC2)c1
InChIInChI=1S/C15H20F3N3O2.C10H12F3N3/c1-14(2,3)23-13(22)21-6-4-20(5-7-21)12-8-11(9-19-10-12)15(16,17)18;11-10(12,13)8-5-9(7-15-6-8)16-3-1-14-2-4-16/h8-10H,4-7H2,1-3H3;5-7,14H,1-4H2
InChIKeySAVSNAUAQRJVGU-UHFFFAOYSA-N
MW562.56 g/mol
LogP4.67
Rot. Bonds2

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

tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine (PubChem CID 87622024) has the molecular formula C25H32F6N6O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine
PubChem CID87622024
Molecular FormulaC25H32F6N6O2
Molecular Weight562.56 g/mol
Exact Mass562.25
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(C(F)(F)F)c2)CC1.FC(F)(F)c1cncc(N2CCNCC2)c1
InChIInChI=1S/C15H20F3N3O2.C10H12F3N3/c1-14(2,3)23-13(22)21-6-4-20(5-7-21)12-8-11(9-19-10-12)15(16,17)18;11-10(12,13)8-5-9(7-15-6-8)16-3-1-14-2-4-16/h8-10H,4-7H2,1-3H3;5-7,14H,1-4H2
InChIKeySAVSNAUAQRJVGU-UHFFFAOYSA-N
XLogP4.67
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine (CID 87622024) is tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine is CC(C)(C)OC(=O)N1CCN(c2cncc(C(F)(F)F)c2)CC1.FC(F)(F)c1cncc(N2CCNCC2)c1.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine?
The InChIKey is SAVSNAUAQRJVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2.C10H12F3N3/c1-14(2,3)23-13(22)21-6-4-20(5-7-21)12-8-11(9-19-10-12)15(16,17)18;11-10(12,13)8-5-9(7-15-6-8)16-3-1-14-2-4-16/h8-10H,4-7H2,1-3H3;5-7,14H,1-4H2.
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine?
tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine has a molecular weight of 562.56 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine is sourced from PubChem (CID 87622024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).