2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide

C21H18F4N2OS — CID 67134021

IUPAC2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCSc1nc2ccc(C(F)(F)F)cc2c(C)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H18F4N2OS/c1-3-29-20-18(19(28)26-11-13-4-7-15(22)8-5-13)12(2)16-10-14(21(23,24)25)6-9-17(16)27-20/h4-10H,3,11H2,1-2H3,(H,26,28)
InChIKeySAWIMBMEOKWHTK-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.74
Rot. Bonds5

About 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide

2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 67134021) has the molecular formula C21H18F4N2OS and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID67134021
Molecular FormulaC21H18F4N2OS
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCSc1nc2ccc(C(F)(F)F)cc2c(C)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H18F4N2OS/c1-3-29-20-18(19(28)26-11-13-4-7-15(22)8-5-13)12(2)16-10-14(21(23,24)25)6-9-17(16)27-20/h4-10H,3,11H2,1-2H3,(H,26,28)
InChIKeySAWIMBMEOKWHTK-UHFFFAOYSA-N
XLogP5.74
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-1,6-naphthyridine-3-carboxamide
CID 90172953
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-hydroxy-4-methylquinoline-3-carboxamide
CID 67133503
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-8-hydroxy-4-methylquinoline-3-carboxamide
CID 67133504
N-[(4-fluorophenyl)methyl]-2,4-dimethylquinoline-3-carboxamide
CID 9046354
N-[(4-fluorophenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4253499
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide
CID 67286792
7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126469467
2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848083
2-ethylsulfanyl-4-methyl-6-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 67287002
2-ethylsulfanyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67289352
6-chloro-N-[(4-fluorophenyl)methyl]-2-methylquinoline-3-carboxamide
CID 41377444
N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 46911493

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide (CID 67134021) is 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide is CCSc1nc2ccc(C(F)(F)F)cc2c(C)c1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is SAWIMBMEOKWHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2OS/c1-3-29-20-18(19(28)26-11-13-4-7-15(22)8-5-13)12(2)16-10-14(21(23,24)25)6-9-17(16)27-20/h4-10H,3,11H2,1-2H3,(H,26,28).
What are the key properties of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide?
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 67134021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).