1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole

C19H15F4NO4S2 — CID 10623882

IUPAC1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole
SMILESCc1c(S(=O)(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H15F4NO4S2/c1-12-18(30(27,28)19(21,22)23)11-17(24(12)15-7-5-14(20)6-8-15)13-3-9-16(10-4-13)29(2,25)26/h3-11H,1-2H3
InChIKeyKTMKEINUHDKOBD-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.29
Rot. Bonds4

About 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole

1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole (PubChem CID 10623882) has the molecular formula C19H15F4NO4S2 and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole
PubChem CID10623882
Molecular FormulaC19H15F4NO4S2
Molecular Weight461.46 g/mol
Exact Mass461.04
IUPAC Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole
SMILESCc1c(S(=O)(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H15F4NO4S2/c1-12-18(30(27,28)19(21,22)23)11-17(24(12)15-7-5-14(20)6-8-15)13-3-9-16(10-4-13)29(2,25)26/h3-11H,1-2H3
InChIKeyKTMKEINUHDKOBD-UHFFFAOYSA-N
XLogP4.29
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole 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

1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 2765724
5-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-2-methyl-thiazole
CID 10154719
2-(Trifluoromethyl)-4-(4-fluorophenyl)-5-[4-(methylsulfonyl)phenyl]thiazole
CID 10157862
4-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)-2-methylthiazole
CID 10172237
2-(Trifluoromethyl)-4-[4-(methylsulfonyl)phenyl]-5-(4-fluorophenyl)thiazole
CID 10294458
2-(4-fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10425834
3-bromo-1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10549411
2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole
CID 10619703
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-3-(2,2,2-trifluoro-ethyl)-1H-pyrrole
CID 10621562
1-(3,4-difluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10641380
2-Methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
1-Cyclohexyl-2-(4-methanesulfonyl-phenyl)-5-methyl-1H-pyrrole
CID 10686987

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole?
The IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole (CID 10623882) is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole?
The canonical SMILES for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole is Cc1c(S(=O)(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole?
The InChIKey is KTMKEINUHDKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO4S2/c1-12-18(30(27,28)19(21,22)23)11-17(24(12)15-7-5-14(20)6-8-15)13-3-9-16(10-4-13)29(2,25)26/h3-11H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole?
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole has a molecular weight of 461.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethylsulfonyl)pyrrole is sourced from PubChem (CID 10623882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).