2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone

C20H15F4NO3S — CID 5100138

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
SMILESCc1c(C(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H15F4NO3S/c1-12-17(19(26)20(22,23)24)11-18(25(12)15-7-5-14(21)6-8-15)13-3-9-16(10-4-13)29(2,27)28/h3-11H,1-2H3
InChIKeyDITSXUUEJDNZAX-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.74
Rot. Bonds4

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone

2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone (PubChem CID 5100138) has the molecular formula C20H15F4NO3S and a molecular weight of 425.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
PubChem CID5100138
Molecular FormulaC20H15F4NO3S
Molecular Weight425.40 g/mol
Exact Mass425.07
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
SMILESCc1c(C(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H15F4NO3S/c1-12-17(19(26)20(22,23)24)11-18(25(12)15-7-5-14(21)6-8-15)13-3-9-16(10-4-13)29(2,27)28/h3-11H,1-2H3
InChIKeyDITSXUUEJDNZAX-UHFFFAOYSA-N
XLogP4.74
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.74
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-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
1-(4-Fluorophenyl)-4-formyl-5-methyl-2-(4-methylsulfonylphenyl)pyrrole
CID 10832170
Ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23634642
(4-Fluoro-phenyl)-(6-methanesulfonyl-2-methyl-1H-indol-3-yl)-methanone
CID 44393815
1-(3-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714061
1-(3,4-Difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714062
2-Methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde
CID 71714204
4-[2-Methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162655208
1-[1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrol-3-yl]ethanone
CID 10523255
[1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrol-3-yl]-phenylmethanone
CID 10670425
1-[4-[2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrol-1-yl]phenyl]ethanone
CID 10760536

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone (CID 5100138) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone is Cc1c(C(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is DITSXUUEJDNZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO3S/c1-12-17(19(26)20(22,23)24)11-18(25(12)15-7-5-14(21)6-8-15)13-3-9-16(10-4-13)29(2,27)28/h3-11H,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 425.40 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 5100138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).