(6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione

C21H19F2N3O4 — CID 68789097

IUPAC(6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
SMILESCN1C(=O)C(C)(Cc2cc(F)cc(F)c2)N(C)C(=O)/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19F2N3O4/c1-21(12-13-8-15(22)11-16(23)9-13)20(28)24(2)18(19(27)25(21)3)10-14-6-4-5-7-17(14)26(29)30/h4-11H,12H2,1-3H3/b18-10+
InChIKeyPUOMBSDFIAGFQM-VCHYOVAHSA-N
MW415.40 g/mol
LogP3.15
Rot. Bonds4

About (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione

(6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione (PubChem CID 68789097) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
PubChem CID68789097
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name(6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
SMILESCN1C(=O)C(C)(Cc2cc(F)cc(F)c2)N(C)C(=O)/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19F2N3O4/c1-21(12-13-8-15(22)11-16(23)9-13)20(28)24(2)18(19(27)25(21)3)10-14-6-4-5-7-17(14)26(29)30/h4-11H,12H2,1-3H3/b18-10+
InChIKeyPUOMBSDFIAGFQM-VCHYOVAHSA-N
XLogP3.15
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione (CID 68789097) is (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione is CN1C(=O)C(C)(Cc2cc(F)cc(F)c2)N(C)C(=O)/C1=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The InChIKey is PUOMBSDFIAGFQM-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-21(12-13-8-15(22)11-16(23)9-13)20(28)24(2)18(19(27)25(21)3)10-14-6-4-5-7-17(14)26(29)30/h4-11H,12H2,1-3H3/b18-10+.
What are the key properties of (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
(6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione has a molecular weight of 415.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-[(3,5-difluorophenyl)methyl]-1,3,4-trimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 68789097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).