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

C22H17F3N2O3S — CID 91283800

IUPAC2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(C(Sc2ccc3c(CC(=O)O)coc3c2)c2cn[nH]c2)ccc1C(F)(F)F
InChIInChI=1S/C22H17F3N2O3S/c1-12-6-13(2-5-18(12)22(23,24)25)21(15-9-26-27-10-15)31-16-3-4-17-14(7-20(28)29)11-30-19(17)8-16/h2-6,8-11,21H,7H2,1H3,(H,26,27)(H,28,29)
InChIKeyCYLNNKQTBVDHOV-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.99
Rot. Bonds6

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

2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid (PubChem CID 91283800) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid
PubChem CID91283800
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(C(Sc2ccc3c(CC(=O)O)coc3c2)c2cn[nH]c2)ccc1C(F)(F)F
InChIInChI=1S/C22H17F3N2O3S/c1-12-6-13(2-5-18(12)22(23,24)25)21(15-9-26-27-10-15)31-16-3-4-17-14(7-20(28)29)11-30-19(17)8-16/h2-6,8-11,21H,7H2,1H3,(H,26,27)(H,28,29)
InChIKeyCYLNNKQTBVDHOV-UHFFFAOYSA-N
XLogP5.99
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid (CID 91283800) is 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid is Cc1cc(C(Sc2ccc3c(CC(=O)O)coc3c2)c2cn[nH]c2)ccc1C(F)(F)F.
What is the InChIKey of 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid?
The InChIKey is CYLNNKQTBVDHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-12-6-13(2-5-18(12)22(23,24)25)21(15-9-26-27-10-15)31-16-3-4-17-14(7-20(28)29)11-30-19(17)8-16/h2-6,8-11,21H,7H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid has a molecular weight of 446.45 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-methyl-4-(trifluoromethyl)phenyl]-(1H-pyrazol-4-yl)methyl]sulfanyl-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 91283800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).