3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one

C22H23F3N2O3 — CID 147622228

IUPAC3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H23F3N2O3/c1-16(28)18-5-2-17(3-6-18)4-11-21(29)27-14-12-26(13-15-27)19-7-9-20(10-8-19)30-22(23,24)25/h2-3,5-10H,4,11-15H2,1H3
InChIKeyGECAQVRRLHZTKV-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.07
Rot. Bonds6

About 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one

3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 147622228) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
PubChem CID147622228
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H23F3N2O3/c1-16(28)18-5-2-17(3-6-18)4-11-21(29)27-14-12-26(13-15-27)19-7-9-20(10-8-19)30-22(23,24)25/h2-3,5-10H,4,11-15H2,1H3
InChIKeyGECAQVRRLHZTKV-UHFFFAOYSA-N
XLogP4.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
CID 24537911
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
4-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119251700
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 119647269
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
2-[2-ethyl-4-[3-oxo-3-[4-[4-(2,2,2-trifluoroacetyl)phenyl]piperazin-1-yl]propyl]phenyl]acetamide
CID 173094894
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
CID 70761890

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one (CID 147622228) is 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one is CC(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is GECAQVRRLHZTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-16(28)18-5-2-17(3-6-18)4-11-21(29)27-14-12-26(13-15-27)19-7-9-20(10-8-19)30-22(23,24)25/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one?
3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 420.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 147622228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).