3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione

C21H19F2NO2S — CID 110543193

IUPAC3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccc(F)cc2)C(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C21H19F2NO2S/c1-13(2)27-19-18(15-5-9-17(23)10-6-15)20(25)24(21(19)26)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3
InChIKeyNFULYPFTYDKQMN-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.43
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione

3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110543193) has the molecular formula C21H19F2NO2S and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110543193
Molecular FormulaC21H19F2NO2S
Molecular Weight387.45 g/mol
Exact Mass387.11
IUPAC Name3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccc(F)cc2)C(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C21H19F2NO2S/c1-13(2)27-19-18(15-5-9-17(23)10-6-15)20(25)24(21(19)26)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3
InChIKeyNFULYPFTYDKQMN-UHFFFAOYSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.43
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

1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576358
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110569152
3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578039
1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544382
1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541650
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571860
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569177
3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110543556
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110585947
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543224
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416
1-butyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546566

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110543193) is 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione is CC(C)SC1=C(c2ccc(F)cc2)C(=O)N(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is NFULYPFTYDKQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO2S/c1-13(2)27-19-18(15-5-9-17(23)10-6-15)20(25)24(21(19)26)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 387.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110543193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).