5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol

C32H35BrF6N4O2 — CID 158961326

IUPAC5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
SMILESCC1CC(O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CNCC(O)C1.FC(F)(F)c1ccc(Br)c2cccnc12
InChIInChI=1S/C16H17F3N2O.C10H5BrF3N.C6H13NO/c1-10-7-11(22)9-21(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-20-15;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-5-2-6(8)4-7-3-5/h2-6,10-11,22H,7-9H2,1H3;1-5H;5-8H,2-4H2,1H3
InChIKeyJMQWSAHGOSJANB-UHFFFAOYSA-N
MW701.55 g/mol
LogP7.45
Rot. Bonds1

About 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol

5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol (PubChem CID 158961326) has the molecular formula C32H35BrF6N4O2 and a molecular weight of 701.55 g/mol. Its IUPAC name is 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol.

Molecular Properties

Compound Name5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
PubChem CID158961326
Molecular FormulaC32H35BrF6N4O2
Molecular Weight701.55 g/mol
Exact Mass700.18
IUPAC Name5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
SMILESCC1CC(O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CNCC(O)C1.FC(F)(F)c1ccc(Br)c2cccnc12
InChIInChI=1S/C16H17F3N2O.C10H5BrF3N.C6H13NO/c1-10-7-11(22)9-21(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-20-15;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-5-2-6(8)4-7-3-5/h2-6,10-11,22H,7-9H2,1H3;1-5H;5-8H,2-4H2,1H3
InChIKeyJMQWSAHGOSJANB-UHFFFAOYSA-N
XLogP7.45
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.55
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
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
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;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 160095317
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
sodium;5-bromo-8-(trifluoromethyl)quinoline;4-[ethyl(methyl)amino]-1-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-one;N'-ethyl-N'-methylethane-1,2-diamine;ethyl 1-[8-(trifluoromethyl)quinolin-5-yl]piperidine-4-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide;1-piperidin-4-ylethanone;1-[8-(trifluoromethyl)quinolin-5-yl]piperidine-4-carboxylic acid
CID 161114484
CID 129250837
CID 129250837
5-bromo-7-fluoro-8-methylquinoline;[(2R,6R)-4-(7-fluoro-8-methylquinolin-5-yl)-6-methylmorpholin-2-yl]methanol;[(2R,6R)-6-methylmorpholin-2-yl]methanol
CID 157117454
5-bromo-8-methylquinoline;[(2R,6R)-6-methyl-4-(8-methylquinolin-5-yl)morpholin-2-yl]methanol;[(2R,6R)-6-methylmorpholin-2-yl]methanol;hydrochloride
CID 157226461
5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol
CID 158461540
5-bromo-3-fluoro-2-methylaniline;5-bromo-7-fluoro-8-methylquinoline;tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine;methane;propane-1,2,3-triol
CID 158758383
5-Bromoquinoline-8-carbonitrile;5-(3-hydroxy-5-methylpiperidin-1-yl)quinoline-8-carbonitrile;5-methylpiperidin-3-ol
CID 160375958

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol?
The IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol (CID 158961326) is 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol.
What is the SMILES notation for 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol?
The canonical SMILES for 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol is CC1CC(O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CNCC(O)C1.FC(F)(F)c1ccc(Br)c2cccnc12.
What is the InChIKey of 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol?
The InChIKey is JMQWSAHGOSJANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O.C10H5BrF3N.C6H13NO/c1-10-7-11(22)9-21(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-20-15;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-5-2-6(8)4-7-3-5/h2-6,10-11,22H,7-9H2,1H3;1-5H;5-8H,2-4H2,1H3.
What are the key properties of 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol?
5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol has a molecular weight of 701.55 g/mol, XLogP of 7.45, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol is sourced from PubChem (CID 158961326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).