potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate

C37H33BF9KN4O3 — CID 160837427

IUPACpotassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
SMILESC=C[B-](F)(F)F.C=Cc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1.CCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1.[K+]
InChIInChI=1S/C20H16F3N3O.C15H14F3NO2.C2H3BF3.K/c1-3-13-9-15-12(2)8-17(26-18(15)16(10-13)20(21,22)23)19(27)25-11-14-6-4-5-7-24-14;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18;1-2-3(4,5)6;/h3-10H,1,11H2,2H3,(H,25,27);5-7H,4H2,1-3H3;2H,1H2;/q;;-1;+1
InChIKeyKUMWZFFGPHLHFT-UHFFFAOYSA-N
MW802.59 g/mol
LogP7.14
Rot. Bonds7

About potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate

potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate (PubChem CID 160837427) has the molecular formula C37H33BF9KN4O3 and a molecular weight of 802.59 g/mol. Its IUPAC name is potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate.

Molecular Properties

Compound Namepotassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
PubChem CID160837427
Molecular FormulaC37H33BF9KN4O3
Molecular Weight802.59 g/mol
Exact Mass802.21
IUPAC Namepotassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
SMILESC=C[B-](F)(F)F.C=Cc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1.CCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1.[K+]
InChIInChI=1S/C20H16F3N3O.C15H14F3NO2.C2H3BF3.K/c1-3-13-9-15-12(2)8-17(26-18(15)16(10-13)20(21,22)23)19(27)25-11-14-6-4-5-7-24-14;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18;1-2-3(4,5)6;/h3-10H,1,11H2,2H3,(H,25,27);5-7H,4H2,1-3H3;2H,1H2;/q;;-1;+1
InChIKeyKUMWZFFGPHLHFT-UHFFFAOYSA-N
XLogP7.14
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.59
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

methyl 6-methyl-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 50844253
[[2,8-Bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate
CID 19804714
Ethyl 4'-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylate
CID 49782829
N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide
CID 54077089
[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate
CID 57060673
2-[[(2S)-1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 57602148
2-[[(2S)-1-methoxy-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 57602240
Ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate
CID 58829477
Methyl 2-[[[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carbonyl]amino]methyl]pyridine-4-carboxylate
CID 68067049
6-cyclopropyl-4-methyl-N-[[4-(morpholin-4-ylmethyl)pyridin-2-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide
CID 68067051
[Amino-[4-[5-(phenacylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
CID 68379363
[Amino-[4-[5-(2-anilinoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
CID 68379489

Frequently Asked Questions

What is the IUPAC name of potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The IUPAC name of potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate (CID 160837427) is potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate.
What is the SMILES notation for potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The canonical SMILES for potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate is C=C[B-](F)(F)F.C=Cc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1.CCOC(=O)c1cc(C)c2cc(C)cc(C(F)(F)F)c2n1.[K+].
What is the InChIKey of potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
The InChIKey is KUMWZFFGPHLHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O.C15H14F3NO2.C2H3BF3.K/c1-3-13-9-15-12(2)8-17(26-18(15)16(10-13)20(21,22)23)19(27)25-11-14-6-4-5-7-24-14;1-4-21-14(20)12-7-9(3)10-5-8(2)6-11(13(10)19-12)15(16,17)18;1-2-3(4,5)6;/h3-10H,1,11H2,2H3,(H,25,27);5-7H,4H2,1-3H3;2H,1H2;/q;;-1;+1.
What are the key properties of potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate?
potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate has a molecular weight of 802.59 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethenyl(trifluoro)boranuide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate is sourced from PubChem (CID 160837427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).