3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole

C24H17F4NO2S — CID 59125671

IUPAC3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(C(F)(F)F)cn2-c2ccccc2)cc1
InChIInChI=1S/C24H17F4NO2S/c1-32(30,31)20-13-9-17(10-14-20)23-22(16-7-11-18(25)12-8-16)21(24(26,27)28)15-29(23)19-5-3-2-4-6-19/h2-15H,1H3
InChIKeyGNKSTYWBNRMBFQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP6.37
Rot. Bonds4

About 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole

3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole (PubChem CID 59125671) has the molecular formula C24H17F4NO2S and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole
PubChem CID59125671
Molecular FormulaC24H17F4NO2S
Molecular Weight459.46 g/mol
Exact Mass459.09
IUPAC Name3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(C(F)(F)F)cn2-c2ccccc2)cc1
InChIInChI=1S/C24H17F4NO2S/c1-32(30,31)20-13-9-17(10-14-20)23-22(16-7-11-18(25)12-8-16)21(24(26,27)28)15-29(23)19-5-3-2-4-6-19/h2-15H,1H3
InChIKeyGNKSTYWBNRMBFQ-UHFFFAOYSA-N
XLogP6.37
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole?
The IUPAC name of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole (CID 59125671) is 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole?
The canonical SMILES for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole is CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(C(F)(F)F)cn2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole?
The InChIKey is GNKSTYWBNRMBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO2S/c1-32(30,31)20-13-9-17(10-14-20)23-22(16-7-11-18(25)12-8-16)21(24(26,27)28)15-29(23)19-5-3-2-4-6-19/h2-15H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole?
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole has a molecular weight of 459.46 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole is sourced from PubChem (CID 59125671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).