3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione

C28H26FN3O2 — CID 110587443

IUPAC3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C28H26FN3O2/c1-19-7-3-4-8-24(19)32-27(33)25(20-9-11-21(29)12-10-20)26(28(32)34)30-22-13-15-23(16-14-22)31-17-5-2-6-18-31/h3-4,7-16,30H,2,5-6,17-18H2,1H3
InChIKeyXDKWMPYFOFXSRU-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.52
Rot. Bonds5

About 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione

3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110587443) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110587443
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C28H26FN3O2/c1-19-7-3-4-8-24(19)32-27(33)25(20-9-11-21(29)12-10-20)26(28(32)34)30-22-13-15-23(16-14-22)31-17-5-2-6-18-31/h3-4,7-16,30H,2,5-6,17-18H2,1H3
InChIKeyXDKWMPYFOFXSRU-UHFFFAOYSA-N
XLogP5.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.52
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-fluorophenyl)-3-(4-fluorophenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586792
1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110585754
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587455
1-(2-chlorophenyl)-3-phenyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110596216
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595893
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587449
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110593444
1-(2,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587374
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110587438
1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595982
1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595469

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (CID 110587443) is 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is XDKWMPYFOFXSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-19-7-3-4-8-24(19)32-27(33)25(20-9-11-21(29)12-10-20)26(28(32)34)30-22-13-15-23(16-14-22)31-17-5-2-6-18-31/h3-4,7-16,30H,2,5-6,17-18H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 455.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110587443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).