N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide

C22H23F3N2O2 — CID 42725293

IUPACN-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2/c1-3-26(21(29)17-8-6-9-18(13-17)22(23,24)25)14-20(28)27-12-11-16-7-4-5-10-19(16)15(27)2/h4-10,13,15H,3,11-12,14H2,1-2H3
InChIKeyXQKLLGFNJQLHDT-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.31
Rot. Bonds4

About N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 42725293) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID42725293
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC NameN-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2/c1-3-26(21(29)17-8-6-9-18(13-17)22(23,24)25)14-20(28)27-12-11-16-7-4-5-10-19(16)15(27)2/h4-10,13,15H,3,11-12,14H2,1-2H3
InChIKeyXQKLLGFNJQLHDT-UHFFFAOYSA-N
XLogP4.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide
CID 42725296
3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710025
3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42710680
N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylpentanamide
CID 42710688
N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710571
methyl 2-[ethyl-[3-(trifluoromethyl)benzoyl]amino]acetate
CID 61383269
N-butyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]heptanamide
CID 42710652
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 79380762
2,2-dichloro-N-hexyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 42710873
ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
CID 42710564
2-chloro-N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 42710518
N-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]-N-propyl-3-(trifluoromethyl)benzamide
CID 42698837

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 42725293) is N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XQKLLGFNJQLHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-3-26(21(29)17-8-6-9-18(13-17)22(23,24)25)14-20(28)27-12-11-16-7-4-5-10-19(16)15(27)2/h4-10,13,15H,3,11-12,14H2,1-2H3.
What are the key properties of N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 404.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42725293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).