1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

C16H17F3N4O2 — CID 89330876

IUPAC1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILES[H]/N=C(\C)N1CCN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)C/C1=N\[H]
InChIInChI=1S/C16H17F3N4O2/c1-9(20)23-3-2-22(8-15(23)21)16(25)6-11(24)4-10-5-13(18)14(19)7-12(10)17/h5,7,20-21H,2-4,6,8H2,1H3/b20-9+,21-15+
InChIKeyZAOKLCDWYKWLAB-TVGRKTJDSA-N
MW354.33 g/mol
LogP1.72
Rot. Bonds4

About 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione (PubChem CID 89330876) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
PubChem CID89330876
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILES[H]/N=C(\C)N1CCN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)C/C1=N\[H]
InChIInChI=1S/C16H17F3N4O2/c1-9(20)23-3-2-22(8-15(23)21)16(25)6-11(24)4-10-5-13(18)14(19)7-12(10)17/h5,7,20-21H,2-4,6,8H2,1H3/b20-9+,21-15+
InChIKeyZAOKLCDWYKWLAB-TVGRKTJDSA-N
XLogP1.72
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The IUPAC name of 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione (CID 89330876) is 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione is [H]/N=C(\C)N1CCN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)C/C1=N\[H].
What is the InChIKey of 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The InChIKey is ZAOKLCDWYKWLAB-TVGRKTJDSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-9(20)23-3-2-22(8-15(23)21)16(25)6-11(24)4-10-5-13(18)14(19)7-12(10)17/h5,7,20-21H,2-4,6,8H2,1H3/b20-9+,21-15+.
What are the key properties of 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione has a molecular weight of 354.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione is sourced from PubChem (CID 89330876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).