2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone

C20H20F4N4O — CID 155161643

IUPAC2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C20H20F4N4O/c21-16-11-13(1-4-15(16)14-2-3-14)12-19(29)28-9-7-27(8-10-28)18-6-5-17(25-26-18)20(22,23)24/h1,4-6,11,14H,2-3,7-10,12H2
InChIKeyVDDJAQGAEFUPLD-UHFFFAOYSA-N
MW408.40 g/mol
LogP3.40
Rot. Bonds4

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

2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 155161643) has the molecular formula C20H20F4N4O and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
PubChem CID155161643
Molecular FormulaC20H20F4N4O
Molecular Weight408.40 g/mol
Exact Mass408.16
IUPAC Name2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C20H20F4N4O/c21-16-11-13(1-4-15(16)14-2-3-14)12-19(29)28-9-7-27(8-10-28)18-6-5-17(25-26-18)20(22,23)24/h1,4-6,11,14H,2-3,7-10,12H2
InChIKeyVDDJAQGAEFUPLD-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone (CID 155161643) is 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone is O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is VDDJAQGAEFUPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O/c21-16-11-13(1-4-15(16)14-2-3-14)12-19(29)28-9-7-27(8-10-28)18-6-5-17(25-26-18)20(22,23)24/h1,4-6,11,14H,2-3,7-10,12H2.
What are the key properties of 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 408.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-3-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155161643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).