N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C26H21F3N2O3 — CID 118916555

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3cccc(OC(F)(F)F)c3)c3cnccc23)c1
InChIInChI=1S/C26H21F3N2O3/c1-33-20-6-3-5-18(14-20)22-9-8-19(24-16-30-11-10-23(22)24)15-31-25(32)13-17-4-2-7-21(12-17)34-26(27,28)29/h2-12,14,16H,13,15H2,1H3,(H,31,32)
InChIKeyIZVOSRJEKJKKEA-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.67
Rot. Bonds7

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118916555) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID118916555
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3cccc(OC(F)(F)F)c3)c3cnccc23)c1
InChIInChI=1S/C26H21F3N2O3/c1-33-20-6-3-5-18(14-20)22-9-8-19(24-16-30-11-10-23(22)24)15-31-25(32)13-17-4-2-7-21(12-17)34-26(27,28)29/h2-12,14,16H,13,15H2,1H3,(H,31,32)
InChIKeyIZVOSRJEKJKKEA-UHFFFAOYSA-N
XLogP5.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
CID 118916588
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 118916626
4-(2-hydroxyphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
CID 118928930
(2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpropanamide
CID 125465641
1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
CID 7261153
2-[[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]methyl]phenol
CID 42797606
5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide
CID 118916591
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
CID 118916533
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928846
5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 138510401
3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid
CID 138503531
2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928938

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118916555) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is COc1cccc(-c2ccc(CNC(=O)Cc3cccc(OC(F)(F)F)c3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is IZVOSRJEKJKKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-33-20-6-3-5-18(14-20)22-9-8-19(24-16-30-11-10-23(22)24)15-31-25(32)13-17-4-2-7-21(12-17)34-26(27,28)29/h2-12,14,16H,13,15H2,1H3,(H,31,32).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 466.46 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118916555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).