1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone

C23H22F3NO2S — CID 2542687

IUPAC1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccccc1CSCC(=O)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C23H22F3NO2S/c1-15-6-4-5-7-18(15)13-30-14-22(28)21-12-16(2)27(17(21)3)19-8-10-20(11-9-19)29-23(24,25)26/h4-12H,13-14H2,1-3H3
InChIKeyFMPHPGLZDOMSQF-UHFFFAOYSA-N
MW433.50 g/mol
LogP6.42
Rot. Bonds7

About 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone

1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone (PubChem CID 2542687) has the molecular formula C23H22F3NO2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
PubChem CID2542687
Molecular FormulaC23H22F3NO2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccccc1CSCC(=O)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C23H22F3NO2S/c1-15-6-4-5-7-18(15)13-30-14-22(28)21-12-16(2)27(17(21)3)19-8-10-20(11-9-19)29-23(24,25)26/h4-12H,13-14H2,1-3H3
InChIKeyFMPHPGLZDOMSQF-UHFFFAOYSA-N
XLogP6.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
CID 7614686
1-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 62771239
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 73058509
ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 52644497
2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4553879
2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde
CID 29039823
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7263130
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
CID 8827993
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2401469
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone (CID 2542687) is 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone is Cc1ccccc1CSCC(=O)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is FMPHPGLZDOMSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2S/c1-15-6-4-5-7-18(15)13-30-14-22(28)21-12-16(2)27(17(21)3)19-8-10-20(11-9-19)29-23(24,25)26/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 433.50 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 2542687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).