1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione

C23H13F5N2O3 — CID 110586648

IUPAC1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C23H13F5N2O3/c24-14-9-7-13(8-10-14)19-20(29-16-4-2-6-18(12-16)33-23(26,27)28)22(32)30(21(19)31)17-5-1-3-15(25)11-17/h1-12,29H
InChIKeyHPVVCLICUTWSBE-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.26
Rot. Bonds5

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

1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione (PubChem CID 110586648) has the molecular formula C23H13F5N2O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
PubChem CID110586648
Molecular FormulaC23H13F5N2O3
Molecular Weight460.36 g/mol
Exact Mass460.08
IUPAC Name1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C23H13F5N2O3/c24-14-9-7-13(8-10-14)19-20(29-16-4-2-6-18(12-16)33-23(26,27)28)22(32)30(21(19)31)17-5-1-3-15(25)11-17/h1-12,29H
InChIKeyHPVVCLICUTWSBE-UHFFFAOYSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
1-(3-methoxyphenyl)-3-phenyl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110593979
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110587438
1-(3-fluorophenyl)-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594991
3-(4-chlorophenyl)-4-(4-fluoroanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599639
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(4-chlorophenyl)-1-(3-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599632
N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596609
1-(4-chlorophenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587052
3-(3-methoxyanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600222
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586349
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione (CID 110586648) is 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione is O=C1C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The InChIKey is HPVVCLICUTWSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F5N2O3/c24-14-9-7-13(8-10-14)19-20(29-16-4-2-6-18(12-16)33-23(26,27)28)22(32)30(21(19)31)17-5-1-3-15(25)11-17/h1-12,29H.
What are the key properties of 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione has a molecular weight of 460.36 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110586648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).