1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione

C21H19F3N2O3 — CID 56588495

IUPAC1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)17-8-4-7-16(14-17)19(28)20(29)26-11-9-25(10-12-26)18(27)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2
InChIKeyVKWDKNZBBQYPAR-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.80
Rot. Bonds4

About 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione

1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione (PubChem CID 56588495) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
PubChem CID56588495
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)17-8-4-7-16(14-17)19(28)20(29)26-11-9-25(10-12-26)18(27)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2
InChIKeyVKWDKNZBBQYPAR-UHFFFAOYSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione (CID 56588495) is 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The InChIKey is VKWDKNZBBQYPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-21(23,24)17-8-4-7-16(14-17)19(28)20(29)26-11-9-25(10-12-26)18(27)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2.
What are the key properties of 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione has a molecular weight of 404.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 56588495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).