1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

C20H17F3N2O2 — CID 172882514

IUPAC1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc2ccccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)13-24-18(26)17-12-15-8-4-5-9-16(15)19(27)25(17)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,24,26)
InChIKeyGMWVYKNLXGULSH-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.54
Rot. Bonds5

About 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (PubChem CID 172882514) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
PubChem CID172882514
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc2ccccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)13-24-18(26)17-12-15-8-4-5-9-16(15)19(27)25(17)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,24,26)
InChIKeyGMWVYKNLXGULSH-UHFFFAOYSA-N
XLogP3.54
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 172882568
6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
CID 171998912
N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide
CID 171997172
1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
CID 171704567
2-ethyl-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 171701221
2-methyl-4-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052829
2-methyl-1-oxo-N-propylisoquinoline-3-carboxamide
CID 171701439
N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide
CID 136541810
2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 136541799
1-methyl-3-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 45497134
2-ethyl-1-oxo-N-propan-2-ylisoquinoline-3-carboxamide
CID 171700993
7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 172904800

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (CID 172882514) is 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is O=C(NCC(F)(F)F)c1cc2ccccc2c(=O)n1CCc1ccccc1.
What is the InChIKey of 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The InChIKey is GMWVYKNLXGULSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c21-20(22,23)13-24-18(26)17-12-15-8-4-5-9-16(15)19(27)25(17)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,24,26).
What are the key properties of 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide has a molecular weight of 374.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 172882514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).