3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione

C25H22FN3O2 — CID 110594695

IUPAC3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H22FN3O2/c1-28(2)21-14-12-20(13-15-21)27-23-22(18-6-4-3-5-7-18)24(30)29(25(23)31)16-17-8-10-19(26)11-9-17/h3-15,27H,16H2,1-2H3
InChIKeyWKVPKISSLUZIKM-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.28
Rot. Bonds6

About 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione

3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110594695) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
PubChem CID110594695
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H22FN3O2/c1-28(2)21-14-12-20(13-15-21)27-23-22(18-6-4-3-5-7-18)24(30)29(25(23)31)16-17-8-10-19(26)11-9-17/h3-15,27H,16H2,1-2H3
InChIKeyWKVPKISSLUZIKM-UHFFFAOYSA-N
XLogP4.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
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-[4-(dimethylamino)anilino]-4-phenyl-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110594431
3-anilino-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586425
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022
3-anilino-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599440
3-[4-(dimethylamino)anilino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595070
1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588808
3-[4-(dimethylamino)anilino]-4-phenyl-1-propylpyrrole-2,5-dione
CID 110594486
1-benzyl-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110594470
1-ethyl-3-(4-fluoroanilino)-4-phenylpyrrole-2,5-dione
CID 110594516
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690
3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110586303
3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
CID 69148011

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione (CID 110594695) is 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione is CN(C)c1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is WKVPKISSLUZIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-28(2)21-14-12-20(13-15-21)27-23-22(18-6-4-3-5-7-18)24(30)29(25(23)31)16-17-8-10-19(26)11-9-17/h3-15,27H,16H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 415.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).