3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C23H13F4NO2S — CID 110544764

IUPAC3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H13F4NO2S/c24-16-11-9-14(10-12-16)19-20(31-18-7-2-1-3-8-18)22(30)28(21(19)29)17-6-4-5-15(13-17)23(25,26)27/h1-13H
InChIKeyVSOAOBOTYSWMMD-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.92
Rot. Bonds4

About 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110544764) has the molecular formula C23H13F4NO2S and a molecular weight of 443.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110544764
Molecular FormulaC23H13F4NO2S
Molecular Weight443.42 g/mol
Exact Mass443.06
IUPAC Name3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H13F4NO2S/c24-16-11-9-14(10-12-16)19-20(31-18-7-2-1-3-8-18)22(30)28(21(19)29)17-6-4-5-15(13-17)23(25,26)27/h1-13H
InChIKeyVSOAOBOTYSWMMD-UHFFFAOYSA-N
XLogP5.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110566783
3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554086
3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562068
3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544579
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544691
3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562040
3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573499
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110544764) is 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(Sc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is VSOAOBOTYSWMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4NO2S/c24-16-11-9-14(10-12-16)19-20(31-18-7-2-1-3-8-18)22(30)28(21(19)29)17-6-4-5-15(13-17)23(25,26)27/h1-13H.
What are the key properties of 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 443.42 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110544764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).