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

C22H23F3N2O3 — CID 108536244

IUPAC4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)19-10-5-4-9-18(19)21(29)27-14-12-26(13-15-27)20(28)11-6-16-30-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyFDXBLLCKUSMDCB-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.85
Rot. Bonds6

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

4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one (PubChem CID 108536244) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
PubChem CID108536244
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)19-10-5-4-9-18(19)21(29)27-14-12-26(13-15-27)20(28)11-6-16-30-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyFDXBLLCKUSMDCB-UHFFFAOYSA-N
XLogP3.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.85
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

2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723
1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534152
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one (CID 108536244) is 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one is O=C(CCCOc1ccccc1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The InChIKey is FDXBLLCKUSMDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)19-10-5-4-9-18(19)21(29)27-14-12-26(13-15-27)20(28)11-6-16-30-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2.
What are the key properties of 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one has a molecular weight of 420.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108536244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).