2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide

C21H19F3N2O3S — CID 68805804

IUPAC2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide
SMILESCc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-13-15(12-20(25)27)11-19(14-3-9-18(10-4-14)30(2,28)29)26(13)17-7-5-16(6-8-17)21(22,23)24/h3-11H,12H2,1-2H3,(H2,25,27)
InChIKeyOMNBWMDJXMZSFZ-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.90
Rot. Bonds5

About 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide

2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide (PubChem CID 68805804) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide
PubChem CID68805804
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide
SMILESCc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-13-15(12-20(25)27)11-19(14-3-9-18(10-4-14)30(2,28)29)26(13)17-7-5-16(6-8-17)21(22,23)24/h3-11H,12H2,1-2H3,(H2,25,27)
InChIKeyOMNBWMDJXMZSFZ-UHFFFAOYSA-N
XLogP3.90
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
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 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide?
The IUPAC name of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide (CID 68805804) is 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide.
What is the SMILES notation for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide?
The canonical SMILES for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide is Cc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide?
The InChIKey is OMNBWMDJXMZSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-13-15(12-20(25)27)11-19(14-3-9-18(10-4-14)30(2,28)29)26(13)17-7-5-16(6-8-17)21(22,23)24/h3-11H,12H2,1-2H3,(H2,25,27).
What are the key properties of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide?
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide has a molecular weight of 436.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide is sourced from PubChem (CID 68805804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).