1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione

C22H18F6N2O4 — CID 19065118

IUPAC1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione
SMILESCC(N1CCN(c2ccc(OC(F)(F)C(F)F)cc2)C(=O)C1=O)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C22H18F6N2O4/c1-12(21(11-33-21)16-7-2-13(23)10-17(16)24)29-8-9-30(19(32)18(29)31)14-3-5-15(6-4-14)34-22(27,28)20(25)26/h2-7,10,12,20H,8-9,11H2,1H3
InChIKeyDZRRCYAOFDHYQG-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.69
Rot. Bonds7

About 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione

1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione (PubChem CID 19065118) has the molecular formula C22H18F6N2O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione
PubChem CID19065118
Molecular FormulaC22H18F6N2O4
Molecular Weight488.38 g/mol
Exact Mass488.12
IUPAC Name1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione
SMILESCC(N1CCN(c2ccc(OC(F)(F)C(F)F)cc2)C(=O)C1=O)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C22H18F6N2O4/c1-12(21(11-33-21)16-7-2-13(23)10-17(16)24)29-8-9-30(19(32)18(29)31)14-3-5-15(6-4-14)34-22(27,28)20(25)26/h2-7,10,12,20H,8-9,11H2,1H3
InChIKeyDZRRCYAOFDHYQG-UHFFFAOYSA-N
XLogP3.69
TPSA62.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione?
The IUPAC name of 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione (CID 19065118) is 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione is CC(N1CCN(c2ccc(OC(F)(F)C(F)F)cc2)C(=O)C1=O)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione?
The InChIKey is DZRRCYAOFDHYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O4/c1-12(21(11-33-21)16-7-2-13(23)10-17(16)24)29-8-9-30(19(32)18(29)31)14-3-5-15(6-4-14)34-22(27,28)20(25)26/h2-7,10,12,20H,8-9,11H2,1H3.
What are the key properties of 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione?
1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione has a molecular weight of 488.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione is sourced from PubChem (CID 19065118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).