N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide

C25H19F3N2O2 — CID 118916552

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3cc(F)c(F)cc3F)c3cnccc23)c1
InChIInChI=1S/C25H19F3N2O2/c1-32-18-4-2-3-15(9-18)19-6-5-16(21-14-29-8-7-20(19)21)13-30-25(31)11-17-10-23(27)24(28)12-22(17)26/h2-10,12,14H,11,13H2,1H3,(H,30,31)
InChIKeyJALMMRMHXREYLO-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.19
Rot. Bonds6

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide (PubChem CID 118916552) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide
PubChem CID118916552
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3cc(F)c(F)cc3F)c3cnccc23)c1
InChIInChI=1S/C25H19F3N2O2/c1-32-18-4-2-3-15(9-18)19-6-5-16(21-14-29-8-7-20(19)21)13-30-25(31)11-17-10-23(27)24(28)12-22(17)26/h2-10,12,14H,11,13H2,1H3,(H,30,31)
InChIKeyJALMMRMHXREYLO-UHFFFAOYSA-N
XLogP5.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide (CID 118916552) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide is COc1cccc(-c2ccc(CNC(=O)Cc3cc(F)c(F)cc3F)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide?
The InChIKey is JALMMRMHXREYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c1-32-18-4-2-3-15(9-18)19-6-5-16(21-14-29-8-7-20(19)21)13-30-25(31)11-17-10-23(27)24(28)12-22(17)26/h2-10,12,14H,11,13H2,1H3,(H,30,31).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide has a molecular weight of 436.43 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(2,4,5-trifluorophenyl)acetamide is sourced from PubChem (CID 118916552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).