4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C24H27F3N2O4 — CID 55740540

IUPAC4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H27F3N2O4/c1-17(30)18-8-9-21(22(15-18)32-2)33-14-4-7-23(31)29-12-10-28(11-13-29)20-6-3-5-19(16-20)24(25,26)27/h3,5-6,8-9,15-16H,4,7,10-14H2,1-2H3
InChIKeyWQKQYFMUQJHGCQ-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.42
Rot. Bonds8

About 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 55740540) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID55740540
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H27F3N2O4/c1-17(30)18-8-9-21(22(15-18)32-2)33-14-4-7-23(31)29-12-10-28(11-13-29)20-6-3-5-19(16-20)24(25,26)27/h3,5-6,8-9,15-16H,4,7,10-14H2,1-2H3
InChIKeyWQKQYFMUQJHGCQ-UHFFFAOYSA-N
XLogP4.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 27041250
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55911733
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 60521078
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510
N-[1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 46491795
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 55740540) is 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is WQKQYFMUQJHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-17(30)18-8-9-21(22(15-18)32-2)33-14-4-7-23(31)29-12-10-28(11-13-29)20-6-3-5-19(16-20)24(25,26)27/h3,5-6,8-9,15-16H,4,7,10-14H2,1-2H3.
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 464.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55740540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).