tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate

C20H23F3N4O2 — CID 59242666

IUPACtert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C20H23F3N4O2/c1-19(2,3)29-18(28)27-11-9-26(10-12-27)16-13-15(14-7-5-4-6-8-14)17(25-24-16)20(21,22)23/h4-8,13H,9-12H2,1-3H3
InChIKeySGYAHPFKJBMGBL-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 59242666) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID59242666
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Nametert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C20H23F3N4O2/c1-19(2,3)29-18(28)27-11-9-26(10-12-27)16-13-15(14-7-5-4-6-8-14)17(25-24-16)20(21,22)23/h4-8,13H,9-12H2,1-3H3
InChIKeySGYAHPFKJBMGBL-UHFFFAOYSA-N
XLogP4.22
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate (CID 59242666) is tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)nn2)CC1.
What is the InChIKey of tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is SGYAHPFKJBMGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-19(2,3)29-18(28)27-11-9-26(10-12-27)16-13-15(14-7-5-4-6-8-14)17(25-24-16)20(21,22)23/h4-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 408.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59242666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).