1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one

C27H27Cl3N2O — CID 59262015

IUPAC1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one
SMILESCC(C)C(C(=O)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C27H27Cl3N2O/c1-18(2)26(20-6-4-3-5-7-20)27(33)31-14-15-32(24-13-12-22(29)16-23(24)30)25(17-31)19-8-10-21(28)11-9-19/h3-13,16,18,25-26H,14-15,17H2,1-2H3
InChIKeyJKXUDOODPKXXFY-UHFFFAOYSA-N
MW501.89 g/mol
LogP7.48
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one

1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one (PubChem CID 59262015) has the molecular formula C27H27Cl3N2O and a molecular weight of 501.89 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one
PubChem CID59262015
Molecular FormulaC27H27Cl3N2O
Molecular Weight501.89 g/mol
Exact Mass500.12
IUPAC Name1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one
SMILESCC(C)C(C(=O)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C27H27Cl3N2O/c1-18(2)26(20-6-4-3-5-7-20)27(33)31-14-15-32(24-13-12-22(29)16-23(24)30)25(17-31)19-8-10-21(28)11-9-19/h3-13,16,18,25-26H,14-15,17H2,1-2H3
InChIKeyJKXUDOODPKXXFY-UHFFFAOYSA-N
XLogP7.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 59261610
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 59261926
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 59261834
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 59261899
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone
CID 59261740
(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one
CID 143237811
2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one
CID 163978720
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
CID 59261841
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-phenylpropyl)piperazine
CID 11669776
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59261925
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone
CID 59261978
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 59261795

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one (CID 59262015) is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one is CC(C)C(C(=O)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1)c1ccccc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one?
The InChIKey is JKXUDOODPKXXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N2O/c1-18(2)26(20-6-4-3-5-7-20)27(33)31-14-15-32(24-13-12-22(29)16-23(24)30)25(17-31)19-8-10-21(28)11-9-19/h3-13,16,18,25-26H,14-15,17H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one?
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one has a molecular weight of 501.89 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methyl-2-phenylbutan-1-one is sourced from PubChem (CID 59262015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).