1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one

C21H21Cl2FN2O2 — CID 613160

IUPAC1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C21H21Cl2FN2O2/c1-2-3-20(27)14-4-7-19(18(24)12-14)25-8-10-26(11-9-25)21(28)16-6-5-15(22)13-17(16)23/h4-7,12-13H,2-3,8-11H2,1H3
InChIKeyUALJHPGHXSSDED-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.08
Rot. Bonds5

About 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one

1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one (PubChem CID 613160) has the molecular formula C21H21Cl2FN2O2 and a molecular weight of 423.32 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
PubChem CID613160
Molecular FormulaC21H21Cl2FN2O2
Molecular Weight423.32 g/mol
Exact Mass422.10
IUPAC Name1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C21H21Cl2FN2O2/c1-2-3-20(27)14-4-7-19(18(24)12-14)25-8-10-26(11-9-25)21(28)16-6-5-15(22)13-17(16)23/h4-7,12-13H,2-3,8-11H2,1H3
InChIKeyUALJHPGHXSSDED-UHFFFAOYSA-N
XLogP5.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The IUPAC name of 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one (CID 613160) is 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The canonical SMILES for 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one is CCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The InChIKey is UALJHPGHXSSDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O2/c1-2-3-20(27)14-4-7-19(18(24)12-14)25-8-10-26(11-9-25)21(28)16-6-5-15(22)13-17(16)23/h4-7,12-13H,2-3,8-11H2,1H3.
What are the key properties of 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one has a molecular weight of 423.32 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one is sourced from PubChem (CID 613160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).