N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide

C28H19F3N2O4 — CID 59579294

IUPACN-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide
SMILESO=C(Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C28H19F3N2O4/c29-28(30,31)37-20-11-9-18(10-12-20)17-33-16-15-21-22(27(33)35)7-4-8-23(21)32-26(34)25-14-13-24(36-25)19-5-2-1-3-6-19/h1-16H,17H2,(H,32,34)
InChIKeyMXYXEPALMAWFRP-UHFFFAOYSA-N
MW504.46 g/mol
LogP6.46
Rot. Bonds6

About N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide

N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide (PubChem CID 59579294) has the molecular formula C28H19F3N2O4 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide
PubChem CID59579294
Molecular FormulaC28H19F3N2O4
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC NameN-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide
SMILESO=C(Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C28H19F3N2O4/c29-28(30,31)37-20-11-9-18(10-12-20)17-33-16-15-21-22(27(33)35)7-4-8-23(21)32-26(34)25-14-13-24(36-25)19-5-2-1-3-6-19/h1-16H,17H2,(H,32,34)
InChIKeyMXYXEPALMAWFRP-UHFFFAOYSA-N
XLogP6.46
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579585
2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579376
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]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 70825040
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]-1-benzofuran-2-carboxamide
CID 59579507
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 143544514
3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579428

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide (CID 59579294) is N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide is O=C(Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12)c1ccc(-c2ccccc2)o1.
What is the InChIKey of N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide?
The InChIKey is MXYXEPALMAWFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O4/c29-28(30,31)37-20-11-9-18(10-12-20)17-33-16-15-21-22(27(33)35)7-4-8-23(21)32-26(34)25-14-13-24(36-25)19-5-2-1-3-6-19/h1-16H,17H2,(H,32,34).
What are the key properties of N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide?
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 59579294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).