1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one

C22H25Cl3N2O — CID 59261899

IUPAC1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25Cl3N2O/c1-3-4-15(2)22(28)26-11-12-27(20-10-9-18(24)13-19(20)25)21(14-26)16-5-7-17(23)8-6-16/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3/t15?,21-/m0/s1
InChIKeyKQKAKBOISDOTNU-FXMQYSIJSA-N
MW439.81 g/mol
LogP6.47
Rot. Bonds5

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

1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one (PubChem CID 59261899) has the molecular formula C22H25Cl3N2O and a molecular weight of 439.81 g/mol. Its IUPAC name is 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
PubChem CID59261899
Molecular FormulaC22H25Cl3N2O
Molecular Weight439.81 g/mol
Exact Mass438.10
IUPAC Name1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25Cl3N2O/c1-3-4-15(2)22(28)26-11-12-27(20-10-9-18(24)13-19(20)25)21(14-26)16-5-7-17(23)8-6-16/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3/t15?,21-/m0/s1
InChIKeyKQKAKBOISDOTNU-FXMQYSIJSA-N
XLogP6.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.81
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one (CID 59261899) is 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one is CCCC(C)C(=O)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one?
The InChIKey is KQKAKBOISDOTNU-FXMQYSIJSA-N. The full InChI is InChI=1S/C22H25Cl3N2O/c1-3-4-15(2)22(28)26-11-12-27(20-10-9-18(24)13-19(20)25)21(14-26)16-5-7-17(23)8-6-16/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3/t15?,21-/m0/s1.
What are the key properties of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one?
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one has a molecular weight of 439.81 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one is sourced from PubChem (CID 59261899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).