tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate

C17H23F3N4O3 — CID 155586920

IUPACtert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O3/c1-16(2,3)27-15(26)24-9-7-23(8-10-24)12-6-5-11(14(25)21-4)22-13(12)17(18,19)20/h5-6H,7-10H2,1-4H3,(H,21,25)
InChIKeyVIUKRRUDGCXRIH-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 155586920) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID155586920
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Nametert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O3/c1-16(2,3)27-15(26)24-9-7-23(8-10-24)12-6-5-11(14(25)21-4)22-13(12)17(18,19)20/h5-6H,7-10H2,1-4H3,(H,21,25)
InChIKeyVIUKRRUDGCXRIH-UHFFFAOYSA-N
XLogP2.52
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate (CID 155586920) is tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VIUKRRUDGCXRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-16(2,3)27-15(26)24-9-7-23(8-10-24)12-6-5-11(14(25)21-4)22-13(12)17(18,19)20/h5-6H,7-10H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155586920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).