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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride

C86H116BrCl2F12N13O6 — CID 160607275

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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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(C)CC(=O)O.CCN(CC)CCCCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.Cl.Cl.FC(F)(F)c1ccc(Br)c2cccnc12.NCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1
InChIInChI=1S/C23H32F3N3.C21H26F3N3O2.C16H18F3N3.C11H22N2O2.C10H5BrF3N.C5H11NO2.2ClH/c1-3-28(4-2)15-6-5-8-18-12-16-29(17-13-18)21-11-10-20(23(24,25)26)22-19(21)9-7-14-27-22;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;1-3-6(2)4-5(7)8;;/h7,9-11,14,18H,3-6,8,12-13,15-17H2,1-2H3;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;3-4H2,1-2H3,(H,7,8);2*1H
InChIKeyKPFATCPEQDMGKV-UHFFFAOYSA-N
MW1806.74 g/mol
LogP20.80
Rot. Bonds18

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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride (PubChem CID 160607275) has the molecular formula C86H116BrCl2F12N13O6 and a molecular weight of 1806.74 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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride
PubChem CID160607275
Molecular FormulaC86H116BrCl2F12N13O6
Molecular Weight1806.74 g/mol
Exact Mass1803.75
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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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(C)CC(=O)O.CCN(CC)CCCCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.Cl.Cl.FC(F)(F)c1ccc(Br)c2cccnc12.NCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1
InChIInChI=1S/C23H32F3N3.C21H26F3N3O2.C16H18F3N3.C11H22N2O2.C10H5BrF3N.C5H11NO2.2ClH/c1-3-28(4-2)15-6-5-8-18-12-16-29(17-13-18)21-11-10-20(23(24,25)26)22-19(21)9-7-14-27-22;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;1-3-6(2)4-5(7)8;;/h7,9-11,14,18H,3-6,8,12-13,15-17H2,1-2H3;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;3-4H2,1-2H3,(H,7,8);2*1H
InChIKeyKPFATCPEQDMGKV-UHFFFAOYSA-N
XLogP20.80
TPSA219.77 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.74
LogP ≤ 520.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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
bis(2-amino-3,3,3-trifluoro-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide);2-amino-3,3,3-trifluoropropanoic acid;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 157799405
5-bromo-8-(trifluoromethyl)quinoline;[(2R,6R)-6-methylmorpholin-2-yl]methanol;[(2R,6R)-6-methyl-4-[8-(trifluoromethyl)quinolin-5-yl]morpholin-2-yl]methanol
CID 157877153
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
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
5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
CID 158510572
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
5-Bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
CID 158961326
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
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

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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride (CID 160607275) 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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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(C)CC(=O)O.CCN(CC)CCCCC1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride?
The InChIKey is KPFATCPEQDMGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3.C21H26F3N3O2.C16H18F3N3.C11H22N2O2.C10H5BrF3N.C5H11NO2.2ClH/c1-3-28(4-2)15-6-5-8-18-12-16-29(17-13-18)21-11-10-20(23(24,25)26)22-19(21)9-7-14-27-22;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;1-3-6(2)4-5(7)8;;/h7,9-11,14,18H,3-6,8,12-13,15-17H2,1-2H3;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;3-4H2,1-2H3,(H,7,8);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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride has a molecular weight of 1806.74 g/mol, XLogP of 20.80, 18 rotatable bonds, 5 hydrogen bond donors, and 16 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;N,N-diethyl-4-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-amine;2-[ethyl(methyl)amino]acetic acid;[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]methanamine;dihydrochloride is sourced from PubChem (CID 160607275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).