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

C24H24F2N2O3 — CID 110550826

IUPAC1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1C
InChIInChI=1S/C24H24F2N2O3/c1-14-5-6-17(10-15(14)2)21-22(27-9-3-4-16(12-27)13-29)24(31)28(23(21)30)18-7-8-19(25)20(26)11-18/h5-8,10-11,16,29H,3-4,9,12-13H2,1-2H3
InChIKeyIOTKAANRRVBFFP-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.57
Rot. Bonds4

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

1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110550826) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
PubChem CID110550826
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Name1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1C
InChIInChI=1S/C24H24F2N2O3/c1-14-5-6-17(10-15(14)2)21-22(27-9-3-4-16(12-27)13-29)24(31)28(23(21)30)18-7-8-19(25)20(26)11-18/h5-8,10-11,16,29H,3-4,9,12-13H2,1-2H3
InChIKeyIOTKAANRRVBFFP-UHFFFAOYSA-N
XLogP3.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.57
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-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549925
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110548188
1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550084
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550807
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110570411
1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574657
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549706
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574074
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione
CID 110548873
1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110545127
1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557828

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110550826) is 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The InChIKey is IOTKAANRRVBFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-14-5-6-17(10-15(14)2)21-22(27-9-3-4-16(12-27)13-29)24(31)28(23(21)30)18-7-8-19(25)20(26)11-18/h5-8,10-11,16,29H,3-4,9,12-13H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 426.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110550826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).