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

C17H24F2N4O3 — CID 155586984

IUPACtert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1
InChIInChI=1S/C17H24F2N4O3/c1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19/h5-6,14H,7-10H2,1-4H3,(H,20,24)
InChIKeyLEKAXNHWBQWBNP-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.44
Rot. Bonds3

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

tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 155586984) has the molecular formula C17H24F2N4O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID155586984
Molecular FormulaC17H24F2N4O3
Molecular Weight370.40 g/mol
Exact Mass370.18
IUPAC Nametert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1
InChIInChI=1S/C17H24F2N4O3/c1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19/h5-6,14H,7-10H2,1-4H3,(H,20,24)
InChIKeyLEKAXNHWBQWBNP-UHFFFAOYSA-N
XLogP2.44
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate (CID 155586984) is tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LEKAXNHWBQWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O3/c1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19/h5-6,14H,7-10H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155586984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).