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

C33H39BrF6N4O2 — CID 158510572

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

5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol (PubChem CID 158510572) has the molecular formula C33H39BrF6N4O2 and a molecular weight of 717.59 g/mol. Its IUPAC name is 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
• PubChem CID: 158510572
• Molecular Formula: C33H39BrF6N4O2
• Molecular Weight: 717.59 g/mol
• Exact Mass: 716.22
• IUPAC Name: 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
• SMILES: C.CC1CNCC(O)C1.C[C@H]1C[C@@H](O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.FC(F)(F)c1ccc(Br)c2cccnc12
• InChI: InChI=1S/C16H17F3N2O.C10H5BrF3N.C6H13NO.CH4/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;1H4/t10-,11+;;;/m0.../s1
• InChIKey: HKZQNBNPWWNZQT-DELBANIYSA-N
• XLogP: 8.09
• TPSA: 81.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.59
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol?

The IUPAC name of 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) is 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol.

What is the SMILES notation for 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol?

The canonical SMILES for 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol is C.CC1CNCC(O)C1.C[C@H]1C[C@@H](O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.FC(F)(F)c1ccc(Br)c2cccnc12.

What is the InChIKey of 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol?

The InChIKey is HKZQNBNPWWNZQT-DELBANIYSA-N. The full InChI is InChI=1S/C16H17F3N2O.C10H5BrF3N.C6H13NO.CH4/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;1H4/t10-,11+;;;/m0.../s1.

What are the key properties of 5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol?

5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol has a molecular weight of 717.59 g/mol, XLogP of 8.09, 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;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol is sourced from PubChem (CID 158510572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).