4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one

C24H27F3N2O3 — CID 55831039

IUPAC4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCOCCc1ccccc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N2O3/c25-24(26,27)21-10-8-20(9-11-21)23(31)29-15-13-28(14-16-29)22(30)7-4-17-32-18-12-19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-18H2
InChIKeyIDTGJIXGDDXLBE-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.03
Rot. Bonds8

About 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one

4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one (PubChem CID 55831039) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
PubChem CID55831039
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCOCCc1ccccc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N2O3/c25-24(26,27)21-10-8-20(9-11-21)23(31)29-15-13-28(14-16-29)22(30)7-4-17-32-18-12-19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-18H2
InChIKeyIDTGJIXGDDXLBE-UHFFFAOYSA-N
XLogP4.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
2-(2-phenylphenoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46423310
1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
CID 55587847
1-[(2R)-2-benzylazetidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 95787920
3-morpholin-4-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 110603551
4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 22240979
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one (CID 55831039) is 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one is O=C(CCCOCCc1ccccc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The InChIKey is IDTGJIXGDDXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c25-24(26,27)21-10-8-20(9-11-21)23(31)29-15-13-28(14-16-29)22(30)7-4-17-32-18-12-19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-18H2.
What are the key properties of 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one has a molecular weight of 448.49 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55831039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).