3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one

C22H19F3N4O2 — CID 3457312

IUPAC3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)17-8-4-7-16(13-17)21(31)29-11-9-28(10-12-29)18-14-19(30)26-27-20(18)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,26,30)
InChIKeyACGZRWICICOUPO-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.42
Rot. Bonds3

About 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one

3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 3457312) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID3457312
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)17-8-4-7-16(13-17)21(31)29-11-9-28(10-12-29)18-14-19(30)26-27-20(18)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,26,30)
InChIKeyACGZRWICICOUPO-UHFFFAOYSA-N
XLogP3.42
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 3457312) is 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one is O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1.
What is the InChIKey of 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is ACGZRWICICOUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-22(24,25)17-8-4-7-16(13-17)21(31)29-11-9-28(10-12-29)18-14-19(30)26-27-20(18)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,26,30).
What are the key properties of 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one?
3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 428.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 3457312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).