2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone

C21H23F3N4O — CID 155161650

IUPAC2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCC1CN(c2ccc(C(F)(F)F)nn2)CCN1C(=O)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C21H23F3N4O/c1-14-13-27(19-9-8-18(25-26-19)21(22,23)24)10-11-28(14)20(29)12-15-2-4-16(5-3-15)17-6-7-17/h2-5,8-9,14,17H,6-7,10-13H2,1H3
InChIKeyIJTQHPJZVUYVPJ-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.65
Rot. Bonds4

About 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone

2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 155161650) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
PubChem CID155161650
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCC1CN(c2ccc(C(F)(F)F)nn2)CCN1C(=O)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C21H23F3N4O/c1-14-13-27(19-9-8-18(25-26-19)21(22,23)24)10-11-28(14)20(29)12-15-2-4-16(5-3-15)17-6-7-17/h2-5,8-9,14,17H,6-7,10-13H2,1H3
InChIKeyIJTQHPJZVUYVPJ-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone (CID 155161650) is 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone is CC1CN(c2ccc(C(F)(F)F)nn2)CCN1C(=O)Cc1ccc(C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is IJTQHPJZVUYVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-14-13-27(19-9-8-18(25-26-19)21(22,23)24)10-11-28(14)20(29)12-15-2-4-16(5-3-15)17-6-7-17/h2-5,8-9,14,17H,6-7,10-13H2,1H3.
What are the key properties of 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 404.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylphenyl)-1-[2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155161650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).