(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one

C17H20F2N4O2 — CID 90191836

IUPAC(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one
SMILES[H]/N=C(C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)\C(F)=C(\C)N
InChIInChI=1S/C17H20F2N4O2/c1-11(20)15(19)16(21)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(18)5-3-12/h2-5,21H,6-10,20H2,1H3/b15-11+,21-16+
InChIKeyJPJVNTXOLTWVMZ-BAWSUDPCSA-N
MW350.37 g/mol
LogP1.33
Rot. Bonds5

About (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one

(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one (PubChem CID 90191836) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one.

Molecular Properties

Compound Name(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one
PubChem CID90191836
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one
SMILES[H]/N=C(C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)\C(F)=C(\C)N
InChIInChI=1S/C17H20F2N4O2/c1-11(20)15(19)16(21)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(18)5-3-12/h2-5,21H,6-10,20H2,1H3/b15-11+,21-16+
InChIKeyJPJVNTXOLTWVMZ-BAWSUDPCSA-N
XLogP1.33
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one?
The IUPAC name of (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one (CID 90191836) is (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one.
What is the SMILES notation for (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one?
The canonical SMILES for (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one is [H]/N=C(C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)\C(F)=C(\C)N.
What is the InChIKey of (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one?
The InChIKey is JPJVNTXOLTWVMZ-BAWSUDPCSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-11(20)15(19)16(21)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(18)5-3-12/h2-5,21H,6-10,20H2,1H3/b15-11+,21-16+.
What are the key properties of (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one?
(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one has a molecular weight of 350.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminopent-3-en-1-one is sourced from PubChem (CID 90191836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).