3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione

C28H28FN3O2 — CID 110543104

IUPAC3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28FN3O2/c1-4-31(5-2)23-15-17-24(18-16-23)32-27(33)25(21-11-13-22(29)14-12-21)26(28(32)34)30(3)19-20-9-7-6-8-10-20/h6-18H,4-5,19H2,1-3H3
InChIKeyPPDGQSUHZSIBKD-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.09
Rot. Bonds8

About 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110543104) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110543104
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28FN3O2/c1-4-31(5-2)23-15-17-24(18-16-23)32-27(33)25(21-11-13-22(29)14-12-21)26(28(32)34)30(3)19-20-9-7-6-8-10-20/h6-18H,4-5,19H2,1-3H3
InChIKeyPPDGQSUHZSIBKD-UHFFFAOYSA-N
XLogP5.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione
CID 110587025
N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563550
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540875
3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544680
3-[benzyl(methyl)amino]-1-(2,5-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562123
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110543104) is 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione is CCN(CC)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is PPDGQSUHZSIBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-4-31(5-2)23-15-17-24(18-16-23)32-27(33)25(21-11-13-22(29)14-12-21)26(28(32)34)30(3)19-20-9-7-6-8-10-20/h6-18H,4-5,19H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 457.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).