3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione

C23H23F2N3O3 — CID 163369716

IUPAC3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)c(O)c(F)c2)C(=O)N1CCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H23F2N3O3/c24-18-12-16(13-19(25)22(18)30)26-20-14-21(29)28(23(20)31)11-8-15-4-6-17(7-5-15)27-9-2-1-3-10-27/h4-7,12-14,26,30H,1-3,8-11H2
InChIKeyYWOXBMPSWWUDGW-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.57
Rot. Bonds6

About 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione

3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione (PubChem CID 163369716) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione
PubChem CID163369716
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)c(O)c(F)c2)C(=O)N1CCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H23F2N3O3/c24-18-12-16(13-19(25)22(18)30)26-20-14-21(29)28(23(20)31)11-8-15-4-6-17(7-5-15)27-9-2-1-3-10-27/h4-7,12-14,26,30H,1-3,8-11H2
InChIKeyYWOXBMPSWWUDGW-UHFFFAOYSA-N
XLogP3.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-2-piperidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558086
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559183
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559977
3-(3,5-difluoro-4-hydroxyanilino)-1-[(2,4-dimethylphenyl)methyl]pyrrole-2,5-dione
CID 163369643
3-(4-chloroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 16647871
1-(1,3-benzodioxol-5-yl)-3-(3,5-difluoro-4-hydroxyanilino)pyrrole-2,5-dione
CID 163369714
3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558657
3-(3,5-dichloro-4-methylanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 165019801
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione (CID 163369716) is 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione is O=C1C=C(Nc2cc(F)c(O)c(F)c2)C(=O)N1CCc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione?
The InChIKey is YWOXBMPSWWUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c24-18-12-16(13-19(25)22(18)30)26-20-14-21(29)28(23(20)31)11-8-15-4-6-17(7-5-15)27-9-2-1-3-10-27/h4-7,12-14,26,30H,1-3,8-11H2.
What are the key properties of 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione?
3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione has a molecular weight of 427.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-hydroxyanilino)-1-[2-(4-piperidin-1-ylphenyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 163369716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).