1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone

C20H19F3N2O4 — CID 55548613

IUPAC1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C20H19F3N2O4/c21-15-6-2-4-8-17(15)28-13-18(26)24-9-11-25(12-10-24)19(27)14-5-1-3-7-16(14)29-20(22)23/h1-8,20H,9-13H2
InChIKeyMICNARPKLUWOSU-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.79
Rot. Bonds6

About 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone

1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 55548613) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID55548613
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C20H19F3N2O4/c21-15-6-2-4-8-17(15)28-13-18(26)24-9-11-25(12-10-24)19(27)14-5-1-3-7-16(14)29-20(22)23/h1-8,20H,9-13H2
InChIKeyMICNARPKLUWOSU-UHFFFAOYSA-N
XLogP2.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 46443133
4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-cyclohexyl-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 134001998
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699
[2-(difluoromethoxy)phenyl]-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30280509
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
1-(4-cyclopropylpiperazin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110708570
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone (CID 55548613) is 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone is O=C(COc1ccccc1F)N1CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is MICNARPKLUWOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c21-15-6-2-4-8-17(15)28-13-18(26)24-9-11-25(12-10-24)19(27)14-5-1-3-7-16(14)29-20(22)23/h1-8,20H,9-13H2.
What are the key properties of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone?
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 408.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 55548613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).