N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide

C20H14F6N2O2 — CID 169058990

IUPACN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H14F6N2O2/c1-9(13-8-27-18(29)12-7-17(23)16(22)6-11(12)13)28(2)19(30)10-3-4-14(15(21)5-10)20(24,25)26/h3-9H,1-2H3,(H,27,29)
InChIKeyNSFBYINAKFSILI-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.80
Rot. Bonds3

About N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 169058990) has the molecular formula C20H14F6N2O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID169058990
Molecular FormulaC20H14F6N2O2
Molecular Weight428.33 g/mol
Exact Mass428.10
IUPAC NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H14F6N2O2/c1-9(13-8-27-18(29)12-7-17(23)16(22)6-11(12)13)28(2)19(30)10-3-4-14(15(21)5-10)20(24,25)26/h3-9H,1-2H3,(H,27,29)
InChIKeyNSFBYINAKFSILI-UHFFFAOYSA-N
XLogP4.80
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 169058737
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 169058735
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169058732
1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
CID 150572456
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 169058910
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
CID 169059099
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 169279289

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide (CID 169058990) is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide is CC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is NSFBYINAKFSILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O2/c1-9(13-8-27-18(29)12-7-17(23)16(22)6-11(12)13)28(2)19(30)10-3-4-14(15(21)5-10)20(24,25)26/h3-9H,1-2H3,(H,27,29).
What are the key properties of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide?
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 428.33 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169058990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).