N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C24H17F3N2O — CID 68877581

IUPACN-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)N(c2cccc(C(F)(F)F)c2)c2ccc3ccncc3c2)cc1
InChIInChI=1S/C24H17F3N2O/c1-16-5-7-18(8-6-16)23(30)29(21-4-2-3-20(14-21)24(25,26)27)22-10-9-17-11-12-28-15-19(17)13-22/h2-15H,1H3
InChIKeyVLDFQROUUBMALP-UHFFFAOYSA-N
MW406.41 g/mol
LogP6.54
Rot. Bonds3

About N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 68877581) has the molecular formula C24H17F3N2O and a molecular weight of 406.41 g/mol. Its IUPAC name is N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID68877581
Molecular FormulaC24H17F3N2O
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC NameN-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)N(c2cccc(C(F)(F)F)c2)c2ccc3ccncc3c2)cc1
InChIInChI=1S/C24H17F3N2O/c1-16-5-7-18(8-6-16)23(30)29(21-4-2-3-20(14-21)24(25,26)27)22-10-9-17-11-12-28-15-19(17)13-22/h2-15H,1H3
InChIKeyVLDFQROUUBMALP-UHFFFAOYSA-N
XLogP6.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11574683
N-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 102120901
4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 70144203
isoquinoline-7-carboxylic acid
CID 18468721
2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
N-methyl-N-[3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 71330634
N-(4-pyridin-3-ylpyrimidin-2-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide
CID 46224452
N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide
CID 1378971
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-pyridin-3-ylacetamide
CID 1000015
(4-pyridin-4-yl-1,3-thiazol-2-yl)-[3-(trifluoromethyl)phenyl]carbamic acid
CID 154485820
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 18471636

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 68877581) is N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)N(c2cccc(C(F)(F)F)c2)c2ccc3ccncc3c2)cc1.
What is the InChIKey of N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VLDFQROUUBMALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O/c1-16-5-7-18(8-6-16)23(30)29(21-4-2-3-20(14-21)24(25,26)27)22-10-9-17-11-12-28-15-19(17)13-22/h2-15H,1H3.
What are the key properties of N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 406.41 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 68877581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).