1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide

C22H21F3N2O2S — CID 30133803

IUPAC1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCn1cc(C(=O)N[C@@H](C)c2ccc(SC)cc2)c(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H21F3N2O2S/c1-4-27-12-18(20(28)17-11-15(22(23,24)25)7-10-19(17)27)21(29)26-13(2)14-5-8-16(30-3)9-6-14/h5-13H,4H2,1-3H3,(H,26,29)/t13-/m0/s1
InChIKeyVYMOBQGGXIDTOE-ZDUSSCGKSA-N
MW434.48 g/mol
LogP5.25
Rot. Bonds5

About 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide

1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 30133803) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID30133803
Molecular FormulaC22H21F3N2O2S
Molecular Weight434.48 g/mol
Exact Mass434.13
IUPAC Name1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCn1cc(C(=O)N[C@@H](C)c2ccc(SC)cc2)c(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H21F3N2O2S/c1-4-27-12-18(20(28)17-11-15(22(23,24)25)7-10-19(17)27)21(29)26-13(2)14-5-8-16(30-3)9-6-14/h5-13H,4H2,1-3H3,(H,26,29)/t13-/m0/s1
InChIKeyVYMOBQGGXIDTOE-ZDUSSCGKSA-N
XLogP5.25
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N-[(2S)-1-methoxypropan-2-yl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133768
N-benzhydryl-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133766
N-[1-(4-bromophenyl)ethyl]-1-ethyl-6-methoxy-4-oxoquinoline-3-carboxamide
CID 43888757
1-ethyl-6-methoxy-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide
CID 30132817
N-(2,5-difluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133811
1-ethyl-N-(3-methoxypropyl)-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133526
N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133617
N-(2,4-dichlorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133604
1-ethyl-N-[1-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 53087103
1-ethyl-4-oxo-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide
CID 43888780
6-chloro-1-ethyl-4-oxo-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]quinoline-3-carboxamide
CID 30463999
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132742

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide (CID 30133803) is 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide is CCn1cc(C(=O)N[C@@H](C)c2ccc(SC)cc2)c(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is VYMOBQGGXIDTOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-4-27-12-18(20(28)17-11-15(22(23,24)25)7-10-19(17)27)21(29)26-13(2)14-5-8-16(30-3)9-6-14/h5-13H,4H2,1-3H3,(H,26,29)/t13-/m0/s1.
What are the key properties of 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide?
1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 30133803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).