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

C20H29F3N4O2 — CID 126862523

IUPAC6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)16-4-5-17(28)27(24-16)12-14-6-9-25(10-7-14)15-8-11-26(18(15)29)13-20(21,22)23/h4-5,14-15H,6-13H2,1-3H3
InChIKeyKJZSPPIOBRLCCL-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.42
Rot. Bonds4

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

6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862523) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862523
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Name6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)16-4-5-17(28)27(24-16)12-14-6-9-25(10-7-14)15-8-11-26(18(15)29)13-20(21,22)23/h4-5,14-15H,6-13H2,1-3H3
InChIKeyKJZSPPIOBRLCCL-UHFFFAOYSA-N
XLogP2.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one (CID 126862523) is 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is KJZSPPIOBRLCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-19(2,3)16-4-5-17(28)27(24-16)12-14-6-9-25(10-7-14)15-8-11-26(18(15)29)13-20(21,22)23/h4-5,14-15H,6-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 414.47 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).