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

C23H16F3NOS — CID 59193843

IUPAC3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H16F3NOS/c24-23(25,26)18-8-1-4-14(10-18)11-19-13-16-6-3-9-20(21(16)29-19)15-5-2-7-17(12-15)22(27)28/h1-10,12-13H,11H2,(H2,27,28)
InChIKeyCJEIFBKHMMKQAX-UHFFFAOYSA-N
MW411.45 g/mol
LogP6.28
Rot. Bonds4

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

3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193843) has the molecular formula C23H16F3NOS and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193843
Molecular FormulaC23H16F3NOS
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H16F3NOS/c24-23(25,26)18-8-1-4-14(10-18)11-19-13-16-6-3-9-20(21(16)29-19)15-5-2-7-17(12-15)22(27)28/h1-10,12-13H,11H2,(H2,27,28)
InChIKeyCJEIFBKHMMKQAX-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 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59193843) is 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is CJEIFBKHMMKQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NOS/c24-23(25,26)18-8-1-4-14(10-18)11-19-13-16-6-3-9-20(21(16)29-19)15-5-2-7-17(12-15)22(27)28/h1-10,12-13H,11H2,(H2,27,28).
What are the key properties of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
3-[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 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).