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

C26H21F3N2O3 — CID 118916551

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3ccccc3OC(F)(F)F)c3cnccc23)c1
InChIInChI=1S/C26H21F3N2O3/c1-33-20-7-4-6-17(13-20)21-10-9-19(23-16-30-12-11-22(21)23)15-31-25(32)14-18-5-2-3-8-24(18)34-26(27,28)29/h2-13,16H,14-15H2,1H3,(H,31,32)
InChIKeyPOBRTDYJJNMGKT-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.67
Rot. Bonds7

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

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118916551) 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-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
PubChem CID118916551
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3ccccc3OC(F)(F)F)c3cnccc23)c1
InChIInChI=1S/C26H21F3N2O3/c1-33-20-7-4-6-17(13-20)21-10-9-19(23-16-30-12-11-22(21)23)15-31-25(32)14-18-5-2-3-8-24(18)34-26(27,28)29/h2-13,16H,14-15H2,1H3,(H,31,32)
InChIKeyPOBRTDYJJNMGKT-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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide (CID 118916551) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide is COc1cccc(-c2ccc(CNC(=O)Cc3ccccc3OC(F)(F)F)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is POBRTDYJJNMGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-33-20-7-4-6-17(13-20)21-10-9-19(23-16-30-12-11-22(21)23)15-31-25(32)14-18-5-2-3-8-24(18)34-26(27,28)29/h2-13,16H,14-15H2,1H3,(H,31,32).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[2-(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-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118916551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).