3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C22H23F4N3O3 — CID 25130282

IUPAC3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCO/N=C/c1c(N2CCN(C(=O)CCOc3ccc(F)cc3)CC2)cccc1C(F)(F)F
InChIInChI=1S/C22H23F4N3O3/c1-31-27-15-18-19(22(24,25)26)3-2-4-20(18)28-10-12-29(13-11-28)21(30)9-14-32-17-7-5-16(23)6-8-17/h2-8,15H,9-14H2,1H3/b27-15+
InChIKeyQFEJAEGGBSFOBG-JFLMPSFJSA-N
MW453.44 g/mol
LogP3.94
Rot. Bonds7

About 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 25130282) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID25130282
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCO/N=C/c1c(N2CCN(C(=O)CCOc3ccc(F)cc3)CC2)cccc1C(F)(F)F
InChIInChI=1S/C22H23F4N3O3/c1-31-27-15-18-19(22(24,25)26)3-2-4-20(18)28-10-12-29(13-11-28)21(30)9-14-32-17-7-5-16(23)6-8-17/h2-8,15H,9-14H2,1H3/b27-15+
InChIKeyQFEJAEGGBSFOBG-JFLMPSFJSA-N
XLogP3.94
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
2-(4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78898955
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 25130619
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007
3-(4-hydroxyphenoxy)-1-[4-(2,4,5-trimethylphenyl)piperazin-1-yl]propan-1-one
CID 4741160
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-1-one
CID 134005471
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653
3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742110

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 25130282) is 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is CO/N=C/c1c(N2CCN(C(=O)CCOc3ccc(F)cc3)CC2)cccc1C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is QFEJAEGGBSFOBG-JFLMPSFJSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c1-31-27-15-18-19(22(24,25)26)3-2-4-20(18)28-10-12-29(13-11-28)21(30)9-14-32-17-7-5-16(23)6-8-17/h2-8,15H,9-14H2,1H3/b27-15+.
What are the key properties of 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 453.44 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 25130282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).