4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C18H25ClF3N5O2 — CID 172904733

IUPAC4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CCN(C(=O)CN2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)CC1
InChIInChI=1S/C18H25ClF3N5O2/c1-13-2-4-26(5-3-13)15(28)11-24-6-8-25(9-7-24)14-10-23-27(12-18(20,21)22)17(29)16(14)19/h10,13H,2-9,11-12H2,1H3
InChIKeyINAWNOCHBLXPJZ-UHFFFAOYSA-N
MW435.88 g/mol
LogP1.84
Rot. Bonds4

About 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 172904733) has the molecular formula C18H25ClF3N5O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID172904733
Molecular FormulaC18H25ClF3N5O2
Molecular Weight435.88 g/mol
Exact Mass435.16
IUPAC Name4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CCN(C(=O)CN2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)CC1
InChIInChI=1S/C18H25ClF3N5O2/c1-13-2-4-26(5-3-13)15(28)11-24-6-8-25(9-7-24)14-10-23-27(12-18(20,21)22)17(29)16(14)19/h10,13H,2-9,11-12H2,1H3
InChIKeyINAWNOCHBLXPJZ-UHFFFAOYSA-N
XLogP1.84
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 172904733) is 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC1CCN(C(=O)CN2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)CC1.
What is the InChIKey of 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is INAWNOCHBLXPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N5O2/c1-13-2-4-26(5-3-13)15(28)11-24-6-8-25(9-7-24)14-10-23-27(12-18(20,21)22)17(29)16(14)19/h10,13H,2-9,11-12H2,1H3.
What are the key properties of 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 435.88 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 172904733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).