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

C23H16F3NOS — CID 59194087

IUPAC2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1ccccc1-c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12
InChIInChI=1S/C23H16F3NOS/c24-23(25,26)16-7-3-5-14(11-16)12-17-13-15-6-4-10-19(21(15)29-17)18-8-1-2-9-20(18)22(27)28/h1-11,13H,12H2,(H2,27,28)
InChIKeyIQCOWFNUOKQZOW-UHFFFAOYSA-N
MW411.45 g/mol
LogP6.28
Rot. Bonds4

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

2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59194087) has the molecular formula C23H16F3NOS and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59194087
Molecular FormulaC23H16F3NOS
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1ccccc1-c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12
InChIInChI=1S/C23H16F3NOS/c24-23(25,26)16-7-3-5-14(11-16)12-17-13-15-6-4-10-19(21(15)29-17)18-8-1-2-9-20(18)22(27)28/h1-11,13H,12H2,(H2,27,28)
InChIKeyIQCOWFNUOKQZOW-UHFFFAOYSA-N
XLogP6.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59194087) is 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)c1ccccc1-c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12.
What is the InChIKey of 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is IQCOWFNUOKQZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NOS/c24-23(25,26)16-7-3-5-14(11-16)12-17-13-15-6-4-10-19(21(15)29-17)18-8-1-2-9-20(18)22(27)28/h1-11,13H,12H2,(H2,27,28).
What are the key properties of 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 411.45 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59194087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).