2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide

C19H14F4N2O2 — CID 70286602

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide
SMILESCc1ccc2c(=O)[nH]ccc2c1NC(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H14F4N2O2/c1-10-2-4-13-12(6-7-24-18(13)27)17(10)25-16(26)9-11-3-5-15(20)14(8-11)19(21,22)23/h2-8H,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyKBLUODQULABXMD-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.18
Rot. Bonds3

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide

2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide (PubChem CID 70286602) has the molecular formula C19H14F4N2O2 and a molecular weight of 378.33 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide
PubChem CID70286602
Molecular FormulaC19H14F4N2O2
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide
SMILESCc1ccc2c(=O)[nH]ccc2c1NC(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H14F4N2O2/c1-10-2-4-13-12(6-7-24-18(13)27)17(10)25-16(26)9-11-3-5-15(20)14(8-11)19(21,22)23/h2-8H,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyKBLUODQULABXMD-UHFFFAOYSA-N
XLogP4.18
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide (CID 70286602) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide is Cc1ccc2c(=O)[nH]ccc2c1NC(=O)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide?
The InChIKey is KBLUODQULABXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O2/c1-10-2-4-13-12(6-7-24-18(13)27)17(10)25-16(26)9-11-3-5-15(20)14(8-11)19(21,22)23/h2-8H,9H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide has a molecular weight of 378.33 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide is sourced from PubChem (CID 70286602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).