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

C27H23F3N2O4 — CID 59579692

IUPAC2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide
SMILESCCOc1ccccc1CC(=O)Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C27H23F3N2O4/c1-2-35-24-9-4-3-6-19(24)16-25(33)31-23-8-5-7-22-21(23)14-15-32(26(22)34)17-18-10-12-20(13-11-18)36-27(28,29)30/h3-15H,2,16-17H2,1H3,(H,31,33)
InChIKeyUBDDLKYHAHJKLH-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.53
Rot. Bonds8

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

2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide (PubChem CID 59579692) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide
PubChem CID59579692
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC Name2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide
SMILESCCOc1ccccc1CC(=O)Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C27H23F3N2O4/c1-2-35-24-9-4-3-6-19(24)16-25(33)31-23-8-5-7-22-21(23)14-15-32(26(22)34)17-18-10-12-20(13-11-18)36-27(28,29)30/h3-15H,2,16-17H2,1H3,(H,31,33)
InChIKeyUBDDLKYHAHJKLH-UHFFFAOYSA-N
XLogP5.53
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
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
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide
CID 59579294
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 70825040
2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579714
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
N-(2-ethoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 7935075
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 143544514
N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293257

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide?
The IUPAC name of 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide (CID 59579692) is 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide is CCOc1ccccc1CC(=O)Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12.
What is the InChIKey of 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide?
The InChIKey is UBDDLKYHAHJKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c1-2-35-24-9-4-3-6-19(24)16-25(33)31-23-8-5-7-22-21(23)14-15-32(26(22)34)17-18-10-12-20(13-11-18)36-27(28,29)30/h3-15H,2,16-17H2,1H3,(H,31,33).
What are the key properties of 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide?
2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide has a molecular weight of 496.49 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).