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

C19H13F4NO3S — CID 10431739

IUPAC2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone
SMILESCS(=O)(=O)c1ccc(-c2[nH]c(C(=O)C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H13F4NO3S/c1-28(26,27)14-8-4-12(5-9-14)17-15(11-2-6-13(20)7-3-11)10-16(24-17)18(25)19(21,22)23/h2-10,24H,1H3
InChIKeyXCIWKTKOFICMRQ-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.64
Rot. Bonds4

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

2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone (PubChem CID 10431739) has the molecular formula C19H13F4NO3S and a molecular weight of 411.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone
PubChem CID10431739
Molecular FormulaC19H13F4NO3S
Molecular Weight411.38 g/mol
Exact Mass411.06
IUPAC Name2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone
SMILESCS(=O)(=O)c1ccc(-c2[nH]c(C(=O)C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H13F4NO3S/c1-28(26,27)14-8-4-12(5-9-14)17-15(11-2-6-13(20)7-3-11)10-16(24-17)18(25)19(21,22)23/h2-10,24H,1H3
InChIKeyXCIWKTKOFICMRQ-UHFFFAOYSA-N
XLogP4.64
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone (CID 10431739) is 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone is CS(=O)(=O)c1ccc(-c2[nH]c(C(=O)C(F)(F)F)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone?
The InChIKey is XCIWKTKOFICMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO3S/c1-28(26,27)14-8-4-12(5-9-14)17-15(11-2-6-13(20)7-3-11)10-16(24-17)18(25)19(21,22)23/h2-10,24H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone?
2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone has a molecular weight of 411.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 10431739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).