2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid

C22H20F3NO5S — CID 57083902

IUPAC2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid
SMILESCS(=O)(=O)C(Cc1cccc(OC(F)(F)F)c1)(c1cccc(CC(=O)O)c1)c1ccc[nH]1
InChIInChI=1S/C22H20F3NO5S/c1-32(29,30)21(19-9-4-10-26-19,17-7-2-5-15(11-17)13-20(27)28)14-16-6-3-8-18(12-16)31-22(23,24)25/h2-12,26H,13-14H2,1H3,(H,27,28)
InChIKeyIKDFKLYBYYFHNI-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.07
Rot. Bonds8

About 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid

2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid (PubChem CID 57083902) has the molecular formula C22H20F3NO5S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid
PubChem CID57083902
Molecular FormulaC22H20F3NO5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Name2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid
SMILESCS(=O)(=O)C(Cc1cccc(OC(F)(F)F)c1)(c1cccc(CC(=O)O)c1)c1ccc[nH]1
InChIInChI=1S/C22H20F3NO5S/c1-32(29,30)21(19-9-4-10-26-19,17-7-2-5-15(11-17)13-20(27)28)14-16-6-3-8-18(12-16)31-22(23,24)25/h2-12,26H,13-14H2,1H3,(H,27,28)
InChIKeyIKDFKLYBYYFHNI-UHFFFAOYSA-N
XLogP4.07
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669697
ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate
CID 57003969
ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate
CID 57053907
2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid
CID 57094951
ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate
CID 57219075
ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate
CID 57295754
2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 56996544
2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57015894
2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid
CID 57062050
2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57076642
2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid
CID 57077171
2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57108784

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid (CID 57083902) is 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid is CS(=O)(=O)C(Cc1cccc(OC(F)(F)F)c1)(c1cccc(CC(=O)O)c1)c1ccc[nH]1.
What is the InChIKey of 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid?
The InChIKey is IKDFKLYBYYFHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5S/c1-32(29,30)21(19-9-4-10-26-19,17-7-2-5-15(11-17)13-20(27)28)14-16-6-3-8-18(12-16)31-22(23,24)25/h2-12,26H,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid?
2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid has a molecular weight of 467.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 57083902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).