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

C25H28FN3O3 — CID 110586356

IUPAC3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C25H28FN3O3/c1-32-17-5-16-29-24(30)22(18-6-8-19(26)9-7-18)23(25(29)31)27-20-10-12-21(13-11-20)28-14-3-2-4-15-28/h6-13,27H,2-5,14-17H2,1H3
InChIKeyYUUVKDKAHHOKJE-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.04
Rot. Bonds8

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

3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110586356) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110586356
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C25H28FN3O3/c1-32-17-5-16-29-24(30)22(18-6-8-19(26)9-7-18)23(25(29)31)27-20-10-12-21(13-11-20)28-14-3-2-4-15-28/h6-13,27H,2-5,14-17H2,1H3
InChIKeyYUUVKDKAHHOKJE-UHFFFAOYSA-N
XLogP4.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110597724
1-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583
N-[4-[1-(2-methoxyethyl)-2,5-dioxo-4-(4-pyrrolidin-1-ylanilino)pyrrol-3-yl]phenyl]acetamide
CID 110596455
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592958
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110589159
3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110586303
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599324
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586349
3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587783
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586368

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (CID 110586356) is 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is COCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is YUUVKDKAHHOKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-32-17-5-16-29-24(30)22(18-6-8-19(26)9-7-18)23(25(29)31)27-20-10-12-21(13-11-20)28-14-3-2-4-15-28/h6-13,27H,2-5,14-17H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 437.52 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110586356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).