3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione

C25H21FN2O2 — CID 110560487

IUPAC3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C25H21FN2O2/c1-2-27(17-18-9-5-3-6-10-18)23-22(19-11-7-4-8-12-19)24(29)28(25(23)30)21-15-13-20(26)14-16-21/h3-16H,2,17H2,1H3
InChIKeyIDROGITYUOUIMT-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.63
Rot. Bonds6

About 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione

3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560487) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560487
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C25H21FN2O2/c1-2-27(17-18-9-5-3-6-10-18)23-22(19-11-7-4-8-12-19)24(29)28(25(23)30)21-15-13-20(26)14-16-21/h3-16H,2,17H2,1H3
InChIKeyIDROGITYUOUIMT-UHFFFAOYSA-N
XLogP4.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110561484
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110570343
3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561758
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560491
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574152
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544202

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione (CID 110560487) is 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is IDROGITYUOUIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-2-27(17-18-9-5-3-6-10-18)23-22(19-11-7-4-8-12-19)24(29)28(25(23)30)21-15-13-20(26)14-16-21/h3-16H,2,17H2,1H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 400.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).