4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid

C26H32FN3O6 — CID 51354278

IUPAC4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid
SMILESCOc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(CCF)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H30FN3O2.C2H2O4/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)21-10-8-20(9-11-21)12-13-25;3-1(4)2(5)6/h2-11H,12-19H2,1H3,(H,26,29);(H,3,4)(H,5,6)/b5-4+;
InChIKeyVVYFKTZMBUJGJO-FXRZFVDSSA-N
MW501.56 g/mol
LogP2.47
Rot. Bonds9

About 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid

4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid (PubChem CID 51354278) has the molecular formula C26H32FN3O6 and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid.

Molecular Properties

Compound Name4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid
PubChem CID51354278
Molecular FormulaC26H32FN3O6
Molecular Weight501.56 g/mol
Exact Mass501.23
IUPAC Name4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid
SMILESCOc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(CCF)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H30FN3O2.C2H2O4/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)21-10-8-20(9-11-21)12-13-25;3-1(4)2(5)6/h2-11H,12-19H2,1H3,(H,26,29);(H,3,4)(H,5,6)/b5-4+;
InChIKeyVVYFKTZMBUJGJO-FXRZFVDSSA-N
XLogP2.47
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid?
The IUPAC name of 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid (CID 51354278) is 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid.
What is the SMILES notation for 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid?
The canonical SMILES for 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid is COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(CCF)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid?
The InChIKey is VVYFKTZMBUJGJO-FXRZFVDSSA-N. The full InChI is InChI=1S/C24H30FN3O2.C2H2O4/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)21-10-8-20(9-11-21)12-13-25;3-1(4)2(5)6/h2-11H,12-19H2,1H3,(H,26,29);(H,3,4)(H,5,6)/b5-4+;.
What are the key properties of 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid?
4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid has a molecular weight of 501.56 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide;oxalic acid is sourced from PubChem (CID 51354278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).