5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride

C87H116BrCl2F12N13O7 — CID 159005597

IUPAC5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.CCN(CC)CC(=O)CCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.CCN(CC)CC(=O)O.Cl.Cl.FC(F)(F)c1ccc(Br)c2cccnc12.NCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1
InChIInChI=1S/C23H30F3N3O.C21H26F3N3O2.C16H18F3N3.C11H22N2O2.C10H5BrF3N.C6H13NO2.2ClH/c1-3-28(4-2)16-18(30)8-7-17-11-14-29(15-12-17)21-10-9-20(23(24,25)26)22-19(21)6-5-13-27-22;1-20(2,3)29-19(28)26-13-14-8-11-27(12-9-14)17-7-6-16(21(22,23)24)18-15(17)5-4-10-25-18;17-16(18,19)13-3-4-14(12-2-1-7-21-15(12)13)22-8-5-11(10-20)6-9-22;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-3-7(4-2)5-6(8)9;;/h5-6,9-10,13,17H,3-4,7-8,11-12,14-16H2,1-2H3;4-7,10,14H,8-9,11-13H2,1-3H3,(H,26,28);1-4,7,11H,5-6,8-10,20H2;9,12H,4-8H2,1-3H3,(H,13,14);1-5H;3-5H2,1-2H3,(H,8,9);2*1H
InChIKeyQUEBYADFZWIXSG-UHFFFAOYSA-N
MW1834.75 g/mol
LogP20.37
Rot. Bonds19

About 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride

5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride (PubChem CID 159005597) has the molecular formula C87H116BrCl2F12N13O7 and a molecular weight of 1834.75 g/mol. Its IUPAC name is 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride
PubChem CID159005597
Molecular FormulaC87H116BrCl2F12N13O7
Molecular Weight1834.75 g/mol
Exact Mass1831.75
IUPAC Name5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.CCN(CC)CC(=O)CCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.CCN(CC)CC(=O)O.Cl.Cl.FC(F)(F)c1ccc(Br)c2cccnc12.NCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1
InChIInChI=1S/C23H30F3N3O.C21H26F3N3O2.C16H18F3N3.C11H22N2O2.C10H5BrF3N.C6H13NO2.2ClH/c1-3-28(4-2)16-18(30)8-7-17-11-14-29(15-12-17)21-10-9-20(23(24,25)26)22-19(21)6-5-13-27-22;1-20(2,3)29-19(28)26-13-14-8-11-27(12-9-14)17-7-6-16(21(22,23)24)18-15(17)5-4-10-25-18;17-16(18,19)13-3-4-14(12-2-1-7-21-15(12)13)22-8-5-11(10-20)6-9-22;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-3-7(4-2)5-6(8)9;;/h5-6,9-10,13,17H,3-4,7-8,11-12,14-16H2,1-2H3;4-7,10,14H,8-9,11-13H2,1-3H3,(H,26,28);1-4,7,11H,5-6,8-10,20H2;9,12H,4-8H2,1-3H3,(H,13,14);1-5H;3-5H2,1-2H3,(H,8,9);2*1H
InChIKeyQUEBYADFZWIXSG-UHFFFAOYSA-N
XLogP20.37
TPSA236.84 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.75
LogP ≤ 520.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride with MolForge

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Related Compounds

5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 157122221
3-amino-N,3-dimethyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide;tert-butyl N-[2-methyl-4-[methyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-4-oxobutan-2-yl]carbamate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trihydrochloride
CID 157891624
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-2-oxopropyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 157924415
sodium;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl (3R,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-fluoro-4-[2-oxo-2-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]ethyl]pyrrolidine-1-carboxylate;ethyl 1-[8-(trifluoromethyl)quinolin-5-yl]piperidine-4-carboxylate;2-[(3R,4R)-4-fluoropyrrolidin-3-yl]-1-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]ethanone;[(2-oxohydrazinyl)hydrazinylidene]azanide;1-piperidin-4-ylethanone;1-[8-(trifluoromethyl)quinolin-5-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 158264332
5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 158287613
bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 158592850
5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
CID 158614854
1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
CID 158914855
bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine
CID 159494509
5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 160095317
1-(azetidin-1-yl)-2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethanone;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
CID 160159286
5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 160431563

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride?
The IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride (CID 159005597) is 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride.
What is the SMILES notation for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride?
The canonical SMILES for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride is CC(C)(C)OC(=O)NCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.CCN(CC)CC(=O)CCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.CCN(CC)CC(=O)O.Cl.Cl.FC(F)(F)c1ccc(Br)c2cccnc12.NCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.
What is the InChIKey of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride?
The InChIKey is QUEBYADFZWIXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O.C21H26F3N3O2.C16H18F3N3.C11H22N2O2.C10H5BrF3N.C6H13NO2.2ClH/c1-3-28(4-2)16-18(30)8-7-17-11-14-29(15-12-17)21-10-9-20(23(24,25)26)22-19(21)6-5-13-27-22;1-20(2,3)29-19(28)26-13-14-8-11-27(12-9-14)17-7-6-16(21(22,23)24)18-15(17)5-4-10-25-18;17-16(18,19)13-3-4-14(12-2-1-7-21-15(12)13)22-8-5-11(10-20)6-9-22;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-3-7(4-2)5-6(8)9;;/h5-6,9-10,13,17H,3-4,7-8,11-12,14-16H2,1-2H3;4-7,10,14H,8-9,11-13H2,1-3H3,(H,26,28);1-4,7,11H,5-6,8-10,20H2;9,12H,4-8H2,1-3H3,(H,13,14);1-5H;3-5H2,1-2H3,(H,8,9);2*1H.
What are the key properties of 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride?
5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride has a molecular weight of 1834.75 g/mol, XLogP of 20.37, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl N-[[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methyl]carbamate;2-(diethylamino)acetic acid;1-(diethylamino)-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-2-one;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride is sourced from PubChem (CID 159005597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).