4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C15H19F2N3O3 — CID 18581128

IUPAC4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2ccc(F)cc2F)C(=O)O)CC1
InChIInChI=1S/C15H19F2N3O3/c1-19-4-6-20(7-5-19)13(15(22)23)9-14(21)18-12-3-2-10(16)8-11(12)17/h2-3,8,13H,4-7,9H2,1H3,(H,18,21)(H,22,23)
InChIKeyOKLGWBJBHRWQLE-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.99
Rot. Bonds5

About 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 18581128) has the molecular formula C15H19F2N3O3 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID18581128
Molecular FormulaC15H19F2N3O3
Molecular Weight327.33 g/mol
Exact Mass327.14
IUPAC Name4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2ccc(F)cc2F)C(=O)O)CC1
InChIInChI=1S/C15H19F2N3O3/c1-19-4-6-20(7-5-19)13(15(22)23)9-14(21)18-12-3-2-10(16)8-11(12)17/h2-3,8,13H,4-7,9H2,1H3,(H,18,21)(H,22,23)
InChIKeyOKLGWBJBHRWQLE-UHFFFAOYSA-N
XLogP0.99
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 18581128) is 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is CN1CCN(C(CC(=O)Nc2ccc(F)cc2F)C(=O)O)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is OKLGWBJBHRWQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O3/c1-19-4-6-20(7-5-19)13(15(22)23)9-14(21)18-12-3-2-10(16)8-11(12)17/h2-3,8,13H,4-7,9H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 327.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 18581128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).