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

C25H36FN3O2 — CID 110544266

IUPAC1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(c2ccc(F)cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C25H36FN3O2/c1-3-4-5-6-7-8-9-10-15-29-24(30)22(20-11-13-21(26)14-12-20)23(25(29)31)28-18-16-27(2)17-19-28/h11-14H,3-10,15-19H2,1-2H3
InChIKeyDSIRPJPUKFKYEK-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.29
Rot. Bonds11

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

1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110544266) has the molecular formula C25H36FN3O2 and a molecular weight of 429.58 g/mol. Its IUPAC name is 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110544266
Molecular FormulaC25H36FN3O2
Molecular Weight429.58 g/mol
Exact Mass429.28
IUPAC Name1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(c2ccc(F)cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C25H36FN3O2/c1-3-4-5-6-7-8-9-10-15-29-24(30)22(20-11-13-21(26)14-12-20)23(25(29)31)28-18-16-27(2)17-19-28/h11-14H,3-10,15-19H2,1-2H3
InChIKeyDSIRPJPUKFKYEK-UHFFFAOYSA-N
XLogP4.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544425
3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-pentylpyrrole-2,5-dione
CID 110543640
3-(4-fluorophenyl)-1-propyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543715
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562585
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
1-hexyl-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559978
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110544266) is 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CCCCCCCCCCN1C(=O)C(c2ccc(F)cc2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is DSIRPJPUKFKYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O2/c1-3-4-5-6-7-8-9-10-15-29-24(30)22(20-11-13-21(26)14-12-20)23(25(29)31)28-18-16-27(2)17-19-28/h11-14H,3-10,15-19H2,1-2H3.
What are the key properties of 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 429.58 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110544266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).