6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one

C18H25F3N6O2 — CID 126914087

IUPAC6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C18H25F3N6O2/c1-17(2,3)13-4-5-15(28)27(24-13)11-10-25-6-8-26(9-7-25)12-14-22-23-16(29-14)18(19,20)21/h4-5H,6-12H2,1-3H3
InChIKeyIHESFKOFTLDLON-UHFFFAOYSA-N
MW414.43 g/mol
LogP1.76
Rot. Bonds5

About 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126914087) has the molecular formula C18H25F3N6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126914087
Molecular FormulaC18H25F3N6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC Name6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C18H25F3N6O2/c1-17(2,3)13-4-5-15(28)27(24-13)11-10-25-6-8-26(9-7-25)12-14-22-23-16(29-14)18(19,20)21/h4-5H,6-12H2,1-3H3
InChIKeyIHESFKOFTLDLON-UHFFFAOYSA-N
XLogP1.76
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126914087) is 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is IHESFKOFTLDLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O2/c1-17(2,3)13-4-5-15(28)27(24-13)11-10-25-6-8-26(9-7-25)12-14-22-23-16(29-14)18(19,20)21/h4-5H,6-12H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 414.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126914087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).