2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide

C26H21F3N2O3 — CID 59579376

IUPAC2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c(C)c1
InChIInChI=1S/C26H21F3N2O3/c1-16-6-11-20(17(2)14-16)24(32)30-23-5-3-4-22-21(23)12-13-31(25(22)33)15-18-7-9-19(10-8-18)34-26(27,28)29/h3-14H,15H2,1-2H3,(H,30,32)
InChIKeyFGAWSMNUARFFQX-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.82
Rot. Bonds5

About 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide

2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide (PubChem CID 59579376) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
PubChem CID59579376
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c(C)c1
InChIInChI=1S/C26H21F3N2O3/c1-16-6-11-20(17(2)14-16)24(32)30-23-5-3-4-22-21(23)12-13-31(25(22)33)15-18-7-9-19(10-8-18)34-26(27,28)29/h3-14H,15H2,1-2H3,(H,30,32)
InChIKeyFGAWSMNUARFFQX-UHFFFAOYSA-N
XLogP5.82
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide (CID 59579376) is 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide is Cc1ccc(C(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide?
The InChIKey is FGAWSMNUARFFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-16-6-11-20(17(2)14-16)24(32)30-23-5-3-4-22-21(23)12-13-31(25(22)33)15-18-7-9-19(10-8-18)34-26(27,28)29/h3-14H,15H2,1-2H3,(H,30,32).
What are the key properties of 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide?
2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide has a molecular weight of 466.46 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide is sourced from PubChem (CID 59579376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).