1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C25H28FN3O4 — CID 110575731

IUPAC1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C25H28FN3O4/c1-17(2)33-21-8-6-18(7-9-21)22-23(28-12-10-27(11-13-28)14-15-30)25(32)29(24(22)31)20-5-3-4-19(26)16-20/h3-9,16-17,30H,10-15H2,1-2H3
InChIKeyWWLMMIPFJJNUOK-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.51
Rot. Bonds7

About 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575731) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575731
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C25H28FN3O4/c1-17(2)33-21-8-6-18(7-9-21)22-23(28-12-10-27(11-13-28)14-15-30)25(32)29(24(22)31)20-5-3-4-19(26)16-20/h3-9,16-17,30H,10-15H2,1-2H3
InChIKeyWWLMMIPFJJNUOK-UHFFFAOYSA-N
XLogP2.51
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
1-(3-fluorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575723
1-(3-methoxyphenyl)-3-piperidin-1-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574844
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577487
1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557087
1-(3,5-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110558427
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561352
1-(3-fluorophenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577233
3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575861
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575045
3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-propan-2-ylpyrrole-2,5-dione
CID 110544529
3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575746

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575731) is 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is WWLMMIPFJJNUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-17(2)33-21-8-6-18(7-9-21)22-23(28-12-10-27(11-13-28)14-15-30)25(32)29(24(22)31)20-5-3-4-19(26)16-20/h3-9,16-17,30H,10-15H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 453.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).