4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide

C23H16F3NO2S — CID 59194000

IUPAC4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1ccc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)cc1
InChIInChI=1S/C23H16F3NO2S/c24-23(25,26)17-4-2-5-18(12-17)29-13-19-11-16-3-1-6-20(21(16)30-19)14-7-9-15(10-8-14)22(27)28/h1-12H,13H2,(H2,27,28)
InChIKeyJMUFBSOKJXKTBA-UHFFFAOYSA-N
MW427.45 g/mol
LogP6.26
Rot. Bonds5

About 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide

4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59194000) has the molecular formula C23H16F3NO2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59194000
Molecular FormulaC23H16F3NO2S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Name4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1ccc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)cc1
InChIInChI=1S/C23H16F3NO2S/c24-23(25,26)17-4-2-5-18(12-17)29-13-19-11-16-3-1-6-20(21(16)30-19)14-7-9-15(10-8-14)22(27)28/h1-12H,13H2,(H2,27,28)
InChIKeyJMUFBSOKJXKTBA-UHFFFAOYSA-N
XLogP6.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide (CID 59194000) is 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)c1ccc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)cc1.
What is the InChIKey of 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is JMUFBSOKJXKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO2S/c24-23(25,26)17-4-2-5-18(12-17)29-13-19-11-16-3-1-6-20(21(16)30-19)14-7-9-15(10-8-14)22(27)28/h1-12H,13H2,(H2,27,28).
What are the key properties of 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide?
4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 427.45 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59194000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).