4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C16H15ClF4N4O2 — CID 138484038

IUPAC4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(C2=C(Cl)C(O)NN=C2)CCN1Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C16H15ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-5-10(18)1-2-11(9)16(19,20)21/h1-2,5-6,15,23,27H,3-4,7-8H2
InChIKeyAEWBJEAHAYGGAA-UHFFFAOYSA-N
MW406.77 g/mol
LogP1.85
Rot. Bonds3

About 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 138484038) has the molecular formula C16H15ClF4N4O2 and a molecular weight of 406.77 g/mol. Its IUPAC name is 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID138484038
Molecular FormulaC16H15ClF4N4O2
Molecular Weight406.77 g/mol
Exact Mass406.08
IUPAC Name4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(C2=C(Cl)C(O)NN=C2)CCN1Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C16H15ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-5-10(18)1-2-11(9)16(19,20)21/h1-2,5-6,15,23,27H,3-4,7-8H2
InChIKeyAEWBJEAHAYGGAA-UHFFFAOYSA-N
XLogP1.85
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 138484038) is 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C1CN(C2=C(Cl)C(O)NN=C2)CCN1Cc1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is AEWBJEAHAYGGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF4N4O2/c17-14-12(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-5-10(18)1-2-11(9)16(19,20)21/h1-2,5-6,15,23,27H,3-4,7-8H2.
What are the key properties of 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 406.77 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 138484038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).