4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate

C34H30F6N4O3 — CID 161042488

IUPAC4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1.Cc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1
InChIInChI=1S/C19H16F3N3O.C15H14F3NO2/c1-11-7-14-12(2)9-16(25-17(14)15(8-11)19(20,21)22)18(26)24-10-13-5-3-4-6-23-13;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18/h3-9H,10H2,1-2H3,(H,24,26);5-7H,4H2,1-3H3
InChIKeyUBBGRQHITNEYIF-UHFFFAOYSA-N
MW656.63 g/mol
LogP8.24
Rot. Bonds5

About 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate

4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate (PubChem CID 161042488) has the molecular formula C34H30F6N4O3 and a molecular weight of 656.63 g/mol. Its IUPAC name is 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate.

Molecular Properties

Compound Name4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
PubChem CID161042488
Molecular FormulaC34H30F6N4O3
Molecular Weight656.63 g/mol
Exact Mass656.22
IUPAC Name4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1.Cc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1
InChIInChI=1S/C19H16F3N3O.C15H14F3NO2/c1-11-7-14-12(2)9-16(25-17(14)15(8-11)19(20,21)22)18(26)24-10-13-5-3-4-6-23-13;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18/h3-9H,10H2,1-2H3,(H,24,26);5-7H,4H2,1-3H3
InChIKeyUBBGRQHITNEYIF-UHFFFAOYSA-N
XLogP8.24
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.63
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
CID 53492819
4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-propylamino}-ethyl)-pyridine-2-carboxylic acid methyl ester
CID 44341199
ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
CID 45377565
Methyl 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoate
CID 49871896
3-Quinolinecarboxamide, 6-(6-(methoxymethyl)-3-pyridinyl)-4-(((1S)-1-(tetrahydro-2H-pyran-4-yl)ethyl)amino)-
CID 134694318
Methyl 6-[(quinolin-3-ylamino)carbonyl]pyridine-2-carboxylate
CID 3240298
benzyl (2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoate
CID 52952822
benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate
CID 53230829
benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate
CID 53230830
benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate
CID 53230950
benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate
CID 53231049
Benzyl 2-(isoquinoline-3-carbonylamino)acetate
CID 53231052

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The IUPAC name of 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate (CID 161042488) is 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate.
What is the SMILES notation for 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The canonical SMILES for 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate is CCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1.Cc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1.
What is the InChIKey of 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The InChIKey is UBBGRQHITNEYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O.C15H14F3NO2/c1-11-7-14-12(2)9-16(25-17(14)15(8-11)19(20,21)22)18(26)24-10-13-5-3-4-6-23-13;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18/h3-9H,10H2,1-2H3,(H,24,26);5-7H,4H2,1-3H3.
What are the key properties of 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate has a molecular weight of 656.63 g/mol, XLogP of 8.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate is sourced from PubChem (CID 161042488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).