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

C26H20ClF4NO3S — CID 10816219

IUPAC3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1c(C(Oc2cccc(Cl)c2)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H20ClF4NO3S/c1-16-23(25(26(29,30)31)35-21-5-3-4-18(27)14-21)15-24(32(16)20-10-8-19(28)9-11-20)17-6-12-22(13-7-17)36(2,33)34/h3-15,25H,1-2H3
InChIKeyICWULWVOGVGCFX-UHFFFAOYSA-N
MW537.96 g/mol
LogP7.33
Rot. Bonds6

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

3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 10816219) has the molecular formula C26H20ClF4NO3S and a molecular weight of 537.96 g/mol. Its IUPAC name is 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID10816219
Molecular FormulaC26H20ClF4NO3S
Molecular Weight537.96 g/mol
Exact Mass537.08
IUPAC Name3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1c(C(Oc2cccc(Cl)c2)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H20ClF4NO3S/c1-16-23(25(26(29,30)31)35-21-5-3-4-18(27)14-21)15-24(32(16)20-10-8-19(28)9-11-20)17-6-12-22(13-7-17)36(2,33)34/h3-15,25H,1-2H3
InChIKeyICWULWVOGVGCFX-UHFFFAOYSA-N
XLogP7.33
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 10816219) is 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is Cc1c(C(Oc2cccc(Cl)c2)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is ICWULWVOGVGCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4NO3S/c1-16-23(25(26(29,30)31)35-21-5-3-4-18(27)14-21)15-24(32(16)20-10-8-19(28)9-11-20)17-6-12-22(13-7-17)36(2,33)34/h3-15,25H,1-2H3.
What are the key properties of 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 537.96 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 10816219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).