3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole

C22H22F3NO3S — CID 24951011

IUPAC3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C22H22F3NO3S/c1-15-17(12-13-29-2)14-21(16-4-10-20(11-5-16)30(3,27)28)26(15)19-8-6-18(7-9-19)22(23,24)25/h4-11,14H,12-13H2,1-3H3
InChIKeyUBIIPLVJLRUEQK-UHFFFAOYSA-N
MW437.48 g/mol
LogP5.06
Rot. Bonds6

About 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole

3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole (PubChem CID 24951011) has the molecular formula C22H22F3NO3S and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole
PubChem CID24951011
Molecular FormulaC22H22F3NO3S
Molecular Weight437.48 g/mol
Exact Mass437.13
IUPAC Name3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C22H22F3NO3S/c1-15-17(12-13-29-2)14-21(16-4-10-20(11-5-16)30(3,27)28)26(15)19-8-6-18(7-9-19)22(23,24)25/h4-11,14H,12-13H2,1-3H3
InChIKeyUBIIPLVJLRUEQK-UHFFFAOYSA-N
XLogP5.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.06
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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Related Compounds

1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 2765724
Acetic acid 1-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl ester
CID 9909016
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-Phenyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10805003
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054
ethyl 2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-acetate
CID 11476820
ethyl 2-(2-methyl-5-(4-(methylsulfonyl)phenyl)-1-phenyl-1H-pyrrol-3-yl)acetate
CID 11749869
ethyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetate
CID 23634883
1-(3-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-Pyrrole-3-acetic acid ethyl ester
CID 23634884

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole (CID 24951011) is 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole is COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is UBIIPLVJLRUEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S/c1-15-17(12-13-29-2)14-21(16-4-10-20(11-5-16)30(3,27)28)26(15)19-8-6-18(7-9-19)22(23,24)25/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 437.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 24951011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).