1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione

C25H28F2N2O5 — CID 55547976

IUPAC1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1
InChIInChI=1S/C25H28F2N2O5/c1-2-17-33-19-9-7-18(8-10-19)21(30)11-12-23(31)28-13-15-29(16-14-28)24(32)20-5-3-4-6-22(20)34-25(26)27/h3-10,25H,2,11-17H2,1H3
InChIKeyHGGXXUAWAJAVMV-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.02
Rot. Bonds10

About 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione

1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione (PubChem CID 55547976) has the molecular formula C25H28F2N2O5 and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
PubChem CID55547976
Molecular FormulaC25H28F2N2O5
Molecular Weight474.50 g/mol
Exact Mass474.20
IUPAC Name1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1
InChIInChI=1S/C25H28F2N2O5/c1-2-17-33-19-9-7-18(8-10-19)21(30)11-12-23(31)28-13-15-29(16-14-28)24(32)20-5-3-4-6-22(20)34-25(26)27/h3-10,25H,2,11-17H2,1H3
InChIKeyHGGXXUAWAJAVMV-UHFFFAOYSA-N
XLogP4.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 55548234
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
CID 55851103
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 78777581
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 55548437
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613
1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
CID 112759546
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 55548173
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione (CID 55547976) is 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione is CCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1.
What is the InChIKey of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione?
The InChIKey is HGGXXUAWAJAVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O5/c1-2-17-33-19-9-7-18(8-10-19)21(30)11-12-23(31)28-13-15-29(16-14-28)24(32)20-5-3-4-6-22(20)34-25(26)27/h3-10,25H,2,11-17H2,1H3.
What are the key properties of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione?
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione has a molecular weight of 474.50 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 55547976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).