1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

C26H21ClFN3O2 — CID 110595469

IUPAC1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H21ClFN3O2/c27-21-16-20(12-13-22(21)28)31-25(32)23(17-6-2-1-3-7-17)24(26(31)33)29-18-8-10-19(11-9-18)30-14-4-5-15-30/h1-3,6-13,16,29H,4-5,14-15H2
InChIKeyGUFCYSDKCRBPGG-UHFFFAOYSA-N
MW461.92 g/mol
LogP5.48
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110595469) has the molecular formula C26H21ClFN3O2 and a molecular weight of 461.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110595469
Molecular FormulaC26H21ClFN3O2
Molecular Weight461.92 g/mol
Exact Mass461.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H21ClFN3O2/c27-21-16-20(12-13-22(21)28)31-25(32)23(17-6-2-1-3-7-17)24(26(31)33)29-18-8-10-19(11-9-18)30-14-4-5-15-30/h1-3,6-13,16,29H,4-5,14-15H2
InChIKeyGUFCYSDKCRBPGG-UHFFFAOYSA-N
XLogP5.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 55.48
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-(2-chlorophenyl)-3-phenyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110596216
1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595893
1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595486
1-(2-fluorophenyl)-3-(4-fluorophenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586792
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595037
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587443
1-(4-chlorophenyl)-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595536
3-(4-chlorophenyl)-4-(4-fluoroanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599639
3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595876
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110600270

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 110595469) is 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is O=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is GUFCYSDKCRBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2/c27-21-16-20(12-13-22(21)28)31-25(32)23(17-6-2-1-3-7-17)24(26(31)33)29-18-8-10-19(11-9-18)30-14-4-5-15-30/h1-3,6-13,16,29H,4-5,14-15H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 461.92 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110595469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).