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

C16H13ClF4N4O3 — CID 138483815

IUPAC5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccc(F)cc1OC(F)(F)F
InChIInChI=1S/C16H13ClF4N4O3/c17-14-11(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-1-2-10(18)5-12(9)28-16(19,20)21/h1-2,5-6H,3-4,7-8H2,(H,23,27)
InChIKeyQGKPRYAONSTMPE-UHFFFAOYSA-N
MW420.75 g/mol
LogP2.31
Rot. Bonds4

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

5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483815) has the molecular formula C16H13ClF4N4O3 and a molecular weight of 420.75 g/mol. Its IUPAC name is 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483815
Molecular FormulaC16H13ClF4N4O3
Molecular Weight420.75 g/mol
Exact Mass420.06
IUPAC Name5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccc(F)cc1OC(F)(F)F
InChIInChI=1S/C16H13ClF4N4O3/c17-14-11(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-1-2-10(18)5-12(9)28-16(19,20)21/h1-2,5-6H,3-4,7-8H2,(H,23,27)
InChIKeyQGKPRYAONSTMPE-UHFFFAOYSA-N
XLogP2.31
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138483815) is 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccc(F)cc1OC(F)(F)F.
What is the InChIKey of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is QGKPRYAONSTMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N4O3/c17-14-11(6-22-23-15(14)27)24-3-4-25(13(26)8-24)7-9-1-2-10(18)5-12(9)28-16(19,20)21/h1-2,5-6H,3-4,7-8H2,(H,23,27).
What are the key properties of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 420.75 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).