2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid

C23H19F3N2O3S — CID 10434386

IUPAC2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)Sc1ccc2c(CC(=O)O)coc2c1
InChIInChI=1S/C23H19F3N2O3S/c1-13-20(11-28(27-13)17-5-3-16(4-6-17)23(24,25)26)14(2)32-18-7-8-19-15(9-22(29)30)12-31-21(19)10-18/h3-8,10-12,14H,9H2,1-2H3,(H,29,30)
InChIKeyOHQGLSKJVCXYBI-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.43
Rot. Bonds6

About 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid

2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid (PubChem CID 10434386) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid
PubChem CID10434386
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)Sc1ccc2c(CC(=O)O)coc2c1
InChIInChI=1S/C23H19F3N2O3S/c1-13-20(11-28(27-13)17-5-3-16(4-6-17)23(24,25)26)14(2)32-18-7-8-19-15(9-22(29)30)12-31-21(19)10-18/h3-8,10-12,14H,9H2,1-2H3,(H,29,30)
InChIKeyOHQGLSKJVCXYBI-UHFFFAOYSA-N
XLogP6.43
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid (CID 10434386) is 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)Sc1ccc2c(CC(=O)O)coc2c1.
What is the InChIKey of 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The InChIKey is OHQGLSKJVCXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-13-20(11-28(27-13)17-5-3-16(4-6-17)23(24,25)26)14(2)32-18-7-8-19-15(9-22(29)30)12-31-21(19)10-18/h3-8,10-12,14H,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid?
2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid has a molecular weight of 460.48 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 10434386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).