6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate

C38H39F6N5O3 — CID 159177443

IUPAC6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
SMILESCCCCN(C)c1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1.CCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1
InChIInChI=1S/C23H25F3N4O.C15H14F3NO2/c1-4-5-10-30(3)17-12-18-15(2)11-20(29-21(18)19(13-17)23(24,25)26)22(31)28-14-16-8-6-7-9-27-16;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,28,31);5-7H,4H2,1-3H3
InChIKeyKMLOEIIYHYCLBM-UHFFFAOYSA-N
MW727.75 g/mol
LogP9.17
Rot. Bonds9

About 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate

6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate (PubChem CID 159177443) has the molecular formula C38H39F6N5O3 and a molecular weight of 727.75 g/mol. Its IUPAC name is 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate.

Molecular Properties

Compound Name6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
PubChem CID159177443
Molecular FormulaC38H39F6N5O3
Molecular Weight727.75 g/mol
Exact Mass727.30
IUPAC Name6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
SMILESCCCCN(C)c1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1.CCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1
InChIInChI=1S/C23H25F3N4O.C15H14F3NO2/c1-4-5-10-30(3)17-12-18-15(2)11-20(29-21(18)19(13-17)23(24,25)26)22(31)28-14-16-8-6-7-9-27-16;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,28,31);5-7H,4H2,1-3H3
InChIKeyKMLOEIIYHYCLBM-UHFFFAOYSA-N
XLogP9.17
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.75
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[butyl(methyl)amino]-4-methyl-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

Methyl 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoate
CID 49871896
US10377770, Example 32
CID 129272025
Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl ester
CID 3043261
ethyl 3-methyl-5-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]-1H-indole-2-carboxylate
CID 146476168
Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl ester, dihydrochloride
CID 3053379
2-[4-[3,5-Bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 3043260
US11116760, Example 105
CID 146566768
US11116760, Example 101
CID 146566773
US11116760, Example 94
CID 146566832
US11116760, Example 102
CID 146567269
US11116760, Example 277
CID 146614439
US11116760, Example 455
CID 146614469

Frequently Asked Questions

What is the IUPAC name of 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The IUPAC name of 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate (CID 159177443) is 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate.
What is the SMILES notation for 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The canonical SMILES for 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate is CCCCN(C)c1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1.CCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1.
What is the InChIKey of 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The InChIKey is KMLOEIIYHYCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O.C15H14F3NO2/c1-4-5-10-30(3)17-12-18-15(2)11-20(29-21(18)19(13-17)23(24,25)26)22(31)28-14-16-8-6-7-9-27-16;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,28,31);5-7H,4H2,1-3H3.
What are the key properties of 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate has a molecular weight of 727.75 g/mol, XLogP of 9.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate is sourced from PubChem (CID 159177443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).