N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide

C28H25F3N2O3 — CID 59579511

IUPACN-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(CC(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c(C)c1
InChIInChI=1S/C28H25F3N2O3/c1-17-13-18(2)24(19(3)14-17)15-26(34)32-25-6-4-5-23-22(25)11-12-33(27(23)35)16-20-7-9-21(10-8-20)36-28(29,30)31/h4-14H,15-16H2,1-3H3,(H,32,34)
InChIKeyGCWHFSUTHMOWRU-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.05
Rot. Bonds6

About N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide

N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 59579511) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
PubChem CID59579511
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC NameN-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(CC(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c(C)c1
InChIInChI=1S/C28H25F3N2O3/c1-17-13-18(2)24(19(3)14-17)15-26(34)32-25-6-4-5-23-22(25)11-12-33(27(23)35)16-20-7-9-21(10-8-20)36-28(29,30)31/h4-14H,15-16H2,1-3H3,(H,32,34)
InChIKeyGCWHFSUTHMOWRU-UHFFFAOYSA-N
XLogP6.05
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide with MolForge

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Related Compounds

2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579376
3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579585
2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide
CID 59579692
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide
CID 59579294
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 70825040
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 52914138
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579483
4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 115614090

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide (CID 59579511) is N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(CC(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c(C)c1.
What is the InChIKey of N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is GCWHFSUTHMOWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-17-13-18(2)24(19(3)14-17)15-26(34)32-25-6-4-5-23-22(25)11-12-33(27(23)35)16-20-7-9-21(10-8-20)36-28(29,30)31/h4-14H,15-16H2,1-3H3,(H,32,34).
What are the key properties of N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide?
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 494.51 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 59579511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).