3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one

C21H23Cl2FN2O — CID 130471020

IUPAC3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC(C)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H23Cl2FN2O/c1-14-3-4-17(23)13-20(14)25-7-9-26(10-8-25)21(27)11-15(2)18-6-5-16(22)12-19(18)24/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyPUCIDBATRFGWGF-UHFFFAOYSA-N
MW409.33 g/mol
LogP5.28
Rot. Bonds4

About 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one

3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one (PubChem CID 130471020) has the molecular formula C21H23Cl2FN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
PubChem CID130471020
Molecular FormulaC21H23Cl2FN2O
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Name3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC(C)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H23Cl2FN2O/c1-14-3-4-17(23)13-20(14)25-7-9-26(10-8-25)21(27)11-15(2)18-6-5-16(22)12-19(18)24/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyPUCIDBATRFGWGF-UHFFFAOYSA-N
XLogP5.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339596
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 26052963
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
4-[3-(2,4-difluorophenyl)butanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 71911174
N-butan-2-yl-4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 11837025
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 24763454

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one (CID 130471020) is 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CC(C)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is PUCIDBATRFGWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O/c1-14-3-4-17(23)13-20(14)25-7-9-26(10-8-25)21(27)11-15(2)18-6-5-16(22)12-19(18)24/h3-6,12-13,15H,7-11H2,1-2H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one?
3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 409.33 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 130471020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).