N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C24H18F3N3O2 — CID 118916599

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccnc(C(F)(F)F)c3)c3cnccc23)c1
InChIInChI=1S/C24H18F3N3O2/c1-32-18-4-2-3-15(11-18)19-6-5-17(21-14-28-9-8-20(19)21)13-30-23(31)16-7-10-29-22(12-16)24(25,26)27/h2-12,14H,13H2,1H3,(H,30,31)
InChIKeyDOKBQFJWNZZGJI-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.25
Rot. Bonds5

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118916599) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID118916599
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccnc(C(F)(F)F)c3)c3cnccc23)c1
InChIInChI=1S/C24H18F3N3O2/c1-32-18-4-2-3-15(11-18)19-6-5-17(21-14-28-9-8-20(19)21)13-30-23(31)16-7-10-29-22(12-16)24(25,26)27/h2-12,14H,13H2,1H3,(H,30,31)
InChIKeyDOKBQFJWNZZGJI-UHFFFAOYSA-N
XLogP5.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.25
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-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118916599) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3ccnc(C(F)(F)F)c3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is DOKBQFJWNZZGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c1-32-18-4-2-3-15(11-18)19-6-5-17(21-14-28-9-8-20(19)21)13-30-23(31)16-7-10-29-22(12-16)24(25,26)27/h2-12,14H,13H2,1H3,(H,30,31).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 5.25, 5 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-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118916599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).