3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide

C23H15F3N2O — CID 11574683

IUPAC3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2ccc3ccncc3c2)c1
InChIInChI=1S/C23H15F3N2O/c24-23(25,26)20-5-2-6-21(13-20)28-22(29)18-4-1-3-16(11-18)17-8-7-15-9-10-27-14-19(15)12-17/h1-14H,(H,28,29)
InChIKeyOFUZANCETZZZKV-UHFFFAOYSA-N
MW392.38 g/mol
LogP6.17
Rot. Bonds3

About 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide

3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11574683) has the molecular formula C23H15F3N2O and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11574683
Molecular FormulaC23H15F3N2O
Molecular Weight392.38 g/mol
Exact Mass392.11
IUPAC Name3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2ccc3ccncc3c2)c1
InChIInChI=1S/C23H15F3N2O/c24-23(25,26)20-5-2-6-21(13-20)28-22(29)18-4-1-3-16(11-18)17-8-7-15-9-10-27-14-19(15)12-17/h1-14H,(H,28,29)
InChIKeyOFUZANCETZZZKV-UHFFFAOYSA-N
XLogP6.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.38
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 11574683) is 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2ccc3ccncc3c2)c1.
What is the InChIKey of 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OFUZANCETZZZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O/c24-23(25,26)20-5-2-6-21(13-20)28-22(29)18-4-1-3-16(11-18)17-8-7-15-9-10-27-14-19(15)12-17/h1-14H,(H,28,29).
What are the key properties of 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 392.38 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11574683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).