3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione

C22H29FN4O3 — CID 110544425

IUPAC3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(CCCN3CCOCC3)C2=O)CC1
InChIInChI=1S/C22H29FN4O3/c1-24-9-11-26(12-10-24)20-19(17-3-5-18(23)6-4-17)21(28)27(22(20)29)8-2-7-25-13-15-30-16-14-25/h3-6H,2,7-16H2,1H3
InChIKeyZCHUCOKVPKAZLS-UHFFFAOYSA-N
MW416.50 g/mol
LogP0.88
Rot. Bonds6

About 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione

3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione (PubChem CID 110544425) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
PubChem CID110544425
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(CCCN3CCOCC3)C2=O)CC1
InChIInChI=1S/C22H29FN4O3/c1-24-9-11-26(12-10-24)20-19(17-3-5-18(23)6-4-17)21(28)27(22(20)29)8-2-7-25-13-15-30-16-14-25/h3-6H,2,7-16H2,1H3
InChIKeyZCHUCOKVPKAZLS-UHFFFAOYSA-N
XLogP0.88
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110549525
3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544266
3-(3,5-dimethylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110544389
3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547159
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560193
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110579159
3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544438
3-(4-fluoroanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594910
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110586607
1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione (CID 110544425) is 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione is CN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(CCCN3CCOCC3)C2=O)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The InChIKey is ZCHUCOKVPKAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-24-9-11-26(12-10-24)20-19(17-3-5-18(23)6-4-17)21(28)27(22(20)29)8-2-7-25-13-15-30-16-14-25/h3-6H,2,7-16H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione has a molecular weight of 416.50 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).