3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

C20H16F4N2O3 — CID 110586310

IUPAC3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2cccc(C(F)(F)F)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H16F4N2O3/c1-29-10-9-26-18(27)16(12-5-7-14(21)8-6-12)17(19(26)28)25-15-4-2-3-13(11-15)20(22,23)24/h2-8,11,25H,9-10H2,1H3
InChIKeyLXZYLOUQUGWNGN-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.68
Rot. Bonds6

About 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 110586310) has the molecular formula C20H16F4N2O3 and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID110586310
Molecular FormulaC20H16F4N2O3
Molecular Weight408.35 g/mol
Exact Mass408.11
IUPAC Name3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2cccc(C(F)(F)F)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H16F4N2O3/c1-29-10-9-26-18(27)16(12-5-7-14(21)8-6-12)17(19(26)28)25-15-4-2-3-13(11-15)20(22,23)24/h2-8,11,25H,9-10H2,1H3
InChIKeyLXZYLOUQUGWNGN-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.68
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-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(3-fluoroanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594588
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586349
1-ethyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592844
3-(4-fluorophenyl)-1-propan-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110586637
3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594676
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110589029
3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110586303
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786
3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599322
1-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600332
3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592708

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 110586310) is 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is COCCN1C(=O)C(Nc2cccc(C(F)(F)F)c2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is LXZYLOUQUGWNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O3/c1-29-10-9-26-18(27)16(12-5-7-14(21)8-6-12)17(19(26)28)25-15-4-2-3-13(11-15)20(22,23)24/h2-8,11,25H,9-10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 408.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110586310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).