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

C59H75BrF9N9O4 — CID 157122221

About 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

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 (PubChem CID 157122221) has the molecular formula C59H75BrF9N9O4 and a molecular weight of 1225.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157122221
• Molecular Formula: C59H75BrF9N9O4
• Molecular Weight: 1225.19 g/mol
• Exact Mass: 1223.50
• IUPAC Name: 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
• SMILES: C.C[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.FC(F)(F)c1ccc(Br)c2cccnc12
• InChI: InChI=1S/C21H26F3N3O2.C16H18F3N3.C11H22N2O2.C10H5BrF3N.CH4/c1-13-10-14(26-19(28)29-20(2,3)4)12-27(11-13)17-8-7-16(21(22,23)24)18-15(17)6-5-9-25-18;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;/h5-9,13-14H,10-12H2,1-4H3,(H,26,28);2-6,10-11H,7-9,20H2,1H3;8-9,12H,5-7H2,1-4H3,(H,13,14);1-5H;1H4/t13-,14+;10-,11+;8-,9+;;/m000../s1
• InChIKey: AICIUETUXDOAON-ZHBLPQFASA-N
• XLogP: 14.58
• TPSA: 159.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.19
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.FC(F)(F)c1ccc(Br)c2cccnc12.

What is the InChIKey of 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?

The InChIKey is AICIUETUXDOAON-ZHBLPQFASA-N. The full InChI is InChI=1S/C21H26F3N3O2.C16H18F3N3.C11H22N2O2.C10H5BrF3N.CH4/c1-13-10-14(26-19(28)29-20(2,3)4)12-27(11-13)17-8-7-16(21(22,23)24)18-15(17)6-5-9-25-18;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;/h5-9,13-14H,10-12H2,1-4H3,(H,26,28);2-6,10-11H,7-9,20H2,1H3;8-9,12H,5-7H2,1-4H3,(H,13,14);1-5H;1H4/t13-,14+;10-,11+;8-,9+;;/m000../s1.

What are the key properties of 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?

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 has a molecular weight of 1225.19 g/mol, XLogP of 14.58, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157122221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).