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

C20H17F4NO2S — CID 10621562

IUPAC1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole
SMILESCc1c(CC(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17F4NO2S/c1-13-15(12-20(22,23)24)11-19(25(13)17-7-5-16(21)6-8-17)14-3-9-18(10-4-14)28(2,26)27/h3-11H,12H2,1-2H3
InChIKeyKKKZOKQDFWCLMP-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.10
Rot. Bonds4

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

1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole (PubChem CID 10621562) has the molecular formula C20H17F4NO2S and a molecular weight of 411.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole
PubChem CID10621562
Molecular FormulaC20H17F4NO2S
Molecular Weight411.42 g/mol
Exact Mass411.09
IUPAC Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole
SMILESCc1c(CC(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17F4NO2S/c1-13-15(12-20(22,23)24)11-19(25(13)17-7-5-16(21)6-8-17)14-3-9-18(10-4-14)28(2,26)27/h3-11H,12H2,1-2H3
InChIKeyKKKZOKQDFWCLMP-UHFFFAOYSA-N
XLogP5.10
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole?
The IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole (CID 10621562) is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole?
The canonical SMILES for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole is Cc1c(CC(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-(2,2,2-trifluoroethyl)pyrrole?
The InChIKey is KKKZOKQDFWCLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO2S/c1-13-15(12-20(22,23)24)11-19(25(13)17-7-5-16(21)6-8-17)14-3-9-18(10-4-14)28(2,26)27/h3-11H,12H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole?
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole has a molecular weight of 411.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2,2,2-trifluoroethyl)pyrrole is sourced from PubChem (CID 10621562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).