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

C27H26FN3O2 — CID 110589022

IUPAC3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C27H26FN3O2/c1-17-5-8-20(15-18(17)2)24-25(29-22-11-13-23(14-12-22)30(3)4)27(33)31(26(24)32)16-19-6-9-21(28)10-7-19/h5-15,29H,16H2,1-4H3
InChIKeyLOMUCEOHEIVMMP-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.90
Rot. Bonds6

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

3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110589022) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110589022
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C27H26FN3O2/c1-17-5-8-20(15-18(17)2)24-25(29-22-11-13-23(14-12-22)30(3)4)27(33)31(26(24)32)16-19-6-9-21(28)10-7-19/h5-15,29H,16H2,1-4H3
InChIKeyLOMUCEOHEIVMMP-UHFFFAOYSA-N
XLogP4.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.90
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

1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588808
3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594695
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110589041
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110589029
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586197
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110589118
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-methylpyrrole-2,5-dione
CID 110588896
3-anilino-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586425
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110588682
3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110586303

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110589022) is 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1C.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is LOMUCEOHEIVMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-17-5-8-20(15-18(17)2)24-25(29-22-11-13-23(14-12-22)30(3)4)27(33)31(26(24)32)16-19-6-9-21(28)10-7-19/h5-15,29H,16H2,1-4H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 443.52 g/mol, XLogP of 4.90, 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]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110589022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).