1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone

C22H20F3NO5S — CID 3325304

IUPAC1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(F)(F)F)c2C)c1
InChIInChI=1S/C22H20F3NO5S/c1-13-17(21(27)22(23,24)25)12-18(14-5-8-16(9-6-14)32(4,28)29)26(13)19-11-15(30-2)7-10-20(19)31-3/h5-12H,1-4H3
InChIKeyURXABDGBGATILI-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.62
Rot. Bonds6

About 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone

1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 3325304) has the molecular formula C22H20F3NO5S and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone
PubChem CID3325304
Molecular FormulaC22H20F3NO5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Name1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(F)(F)F)c2C)c1
InChIInChI=1S/C22H20F3NO5S/c1-13-17(21(27)22(23,24)25)12-18(14-5-8-16(9-6-14)32(4,28)29)26(13)19-11-15(30-2)7-10-20(19)31-3/h5-12H,1-4H3
InChIKeyURXABDGBGATILI-UHFFFAOYSA-N
XLogP4.62
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone (CID 3325304) is 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone is COc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(F)(F)F)c2C)c1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is URXABDGBGATILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5S/c1-13-17(21(27)22(23,24)25)12-18(14-5-8-16(9-6-14)32(4,28)29)26(13)19-11-15(30-2)7-10-20(19)31-3/h5-12H,1-4H3.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 467.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 3325304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).