6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one

C20H30F3N5O2 — CID 126914206

IUPAC6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n1
InChIInChI=1S/C20H30F3N5O2/c1-19(2,3)16-4-5-17(29)28(24-16)13-10-25-8-11-26(12-9-25)15-6-7-27(18(15)30)14-20(21,22)23/h4-5,15H,6-14H2,1-3H3
InChIKeyBKRCAJLYYXZKHE-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.32
Rot. Bonds5

About 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126914206) has the molecular formula C20H30F3N5O2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126914206
Molecular FormulaC20H30F3N5O2
Molecular Weight429.49 g/mol
Exact Mass429.24
IUPAC Name6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n1
InChIInChI=1S/C20H30F3N5O2/c1-19(2,3)16-4-5-17(29)28(24-16)13-10-25-8-11-26(12-9-25)15-6-7-27(18(15)30)14-20(21,22)23/h4-5,15H,6-14H2,1-3H3
InChIKeyBKRCAJLYYXZKHE-UHFFFAOYSA-N
XLogP1.32
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126914206) is 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is BKRCAJLYYXZKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O2/c1-19(2,3)16-4-5-17(29)28(24-16)13-10-25-8-11-26(12-9-25)15-6-7-27(18(15)30)14-20(21,22)23/h4-5,15H,6-14H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 429.49 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126914206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).