5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

C17H15ClF4N4O2 — CID 138471944

IUPAC5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H15ClF4N4O2/c1-9(11-3-2-10(19)6-12(11)17(20,21)22)26-5-4-25(8-14(26)27)13-7-23-24-16(28)15(13)18/h2-3,6-7,9H,4-5,8H2,1H3,(H,24,28)
InChIKeyYUDCWGARSVWLLD-UHFFFAOYSA-N
MW418.78 g/mol
LogP2.99
Rot. Bonds3

About 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138471944) has the molecular formula C17H15ClF4N4O2 and a molecular weight of 418.78 g/mol. Its IUPAC name is 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138471944
Molecular FormulaC17H15ClF4N4O2
Molecular Weight418.78 g/mol
Exact Mass418.08
IUPAC Name5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(c1ccc(F)cc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H15ClF4N4O2/c1-9(11-3-2-10(19)6-12(11)17(20,21)22)26-5-4-25(8-14(26)27)13-7-23-24-16(28)15(13)18/h2-3,6-7,9H,4-5,8H2,1H3,(H,24,28)
InChIKeyYUDCWGARSVWLLD-UHFFFAOYSA-N
XLogP2.99
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138471944) is 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is CC(c1ccc(F)cc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O.
What is the InChIKey of 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is YUDCWGARSVWLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N4O2/c1-9(11-3-2-10(19)6-12(11)17(20,21)22)26-5-4-25(8-14(26)27)13-7-23-24-16(28)15(13)18/h2-3,6-7,9H,4-5,8H2,1H3,(H,24,28).
What are the key properties of 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 418.78 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).