3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C18H20BrFN4O4 — CID 168558894

IUPAC3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC(=O)N1CCN(c2cc(Br)c(NC3=CC(=O)N(CCO)C3=O)cc2F)CC1
InChIInChI=1S/C18H20BrFN4O4/c1-11(26)22-2-4-23(5-3-22)16-8-12(19)14(9-13(16)20)21-15-10-17(27)24(6-7-25)18(15)28/h8-10,21,25H,2-7H2,1H3
InChIKeyIKJDIWZBQGEEPF-UHFFFAOYSA-N
MW455.28 g/mol
LogP0.91
Rot. Bonds5

About 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558894) has the molecular formula C18H20BrFN4O4 and a molecular weight of 455.28 g/mol. Its IUPAC name is 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558894
Molecular FormulaC18H20BrFN4O4
Molecular Weight455.28 g/mol
Exact Mass454.07
IUPAC Name3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC(=O)N1CCN(c2cc(Br)c(NC3=CC(=O)N(CCO)C3=O)cc2F)CC1
InChIInChI=1S/C18H20BrFN4O4/c1-11(26)22-2-4-23(5-3-22)16-8-12(19)14(9-13(16)20)21-15-10-17(27)24(6-7-25)18(15)28/h8-10,21,25H,2-7H2,1H3
InChIKeyIKJDIWZBQGEEPF-UHFFFAOYSA-N
XLogP0.91
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558894) is 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is CC(=O)N1CCN(c2cc(Br)c(NC3=CC(=O)N(CCO)C3=O)cc2F)CC1.
What is the InChIKey of 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is IKJDIWZBQGEEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O4/c1-11(26)22-2-4-23(5-3-22)16-8-12(19)14(9-13(16)20)21-15-10-17(27)24(6-7-25)18(15)28/h8-10,21,25H,2-7H2,1H3.
What are the key properties of 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 455.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).