3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide

C20H16F4N2O2 — CID 169058737

IUPAC3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H](c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H16F4N2O2/c1-11(15-10-25-18(27)14-6-4-3-5-13(14)15)26(2)19(28)12-7-8-16(17(21)9-12)20(22,23)24/h3-11H,1-2H3,(H,25,27)/t11-/m0/s1
InChIKeyGQYAOTGBHXSATJ-NSHDSACASA-N
MW392.35 g/mol
LogP4.52
Rot. Bonds3

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

3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 169058737) has the molecular formula C20H16F4N2O2 and a molecular weight of 392.35 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
PubChem CID169058737
Molecular FormulaC20H16F4N2O2
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H](c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H16F4N2O2/c1-11(15-10-25-18(27)14-6-4-3-5-13(14)15)26(2)19(28)12-7-8-16(17(21)9-12)20(22,23)24/h3-11H,1-2H3,(H,25,27)/t11-/m0/s1
InChIKeyGQYAOTGBHXSATJ-NSHDSACASA-N
XLogP4.52
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
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,4-dimethylbenzamide
CID 170211535
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 169058735
N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169059055
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772
8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169058729
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169058736
(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 169059096
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide (CID 169058737) is 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide is C[C@@H](c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GQYAOTGBHXSATJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H16F4N2O2/c1-11(15-10-25-18(27)14-6-4-3-5-13(14)15)26(2)19(28)12-7-8-16(17(21)9-12)20(22,23)24/h3-11H,1-2H3,(H,25,27)/t11-/m0/s1.
What are the key properties of 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide?
3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 392.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169058737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).