1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione

C26H29FN2O3 — CID 110545028

IUPAC1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCC(CO)C3)C2=O)cc1
InChIInChI=1S/C26H29FN2O3/c1-2-3-5-18-7-13-22(14-8-18)29-25(31)23(20-9-11-21(27)12-10-20)24(26(29)32)28-15-4-6-19(16-28)17-30/h7-14,19,30H,2-6,15-17H2,1H3
InChIKeyMEVZNSVQJYPDDT-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.16
Rot. Bonds7

About 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione

1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110545028) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
PubChem CID110545028
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCC(CO)C3)C2=O)cc1
InChIInChI=1S/C26H29FN2O3/c1-2-3-5-18-7-13-22(14-8-18)29-25(31)23(20-9-11-21(27)12-10-20)24(26(29)32)28-15-4-6-19(16-28)17-30/h7-14,19,30H,2-6,15-17H2,1H3
InChIKeyMEVZNSVQJYPDDT-UHFFFAOYSA-N
XLogP4.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110570411
1-(4-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560496
1-(4-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110579690
1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545015
1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110545127
1-(4-ethylphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544948
3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558676
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569171
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557607
1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547523
3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543076
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110545028) is 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCC(CO)C3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The InChIKey is MEVZNSVQJYPDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-2-3-5-18-7-13-22(14-8-18)29-25(31)23(20-9-11-21(27)12-10-20)24(26(29)32)28-15-4-6-19(16-28)17-30/h7-14,19,30H,2-6,15-17H2,1H3.
What are the key properties of 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 436.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110545028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).