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

C107H127BrCl2F18N19NaO12 — CID 158264332

About 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

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 (PubChem CID 158264332) has the molecular formula C107H127BrCl2F18N19NaO12 and a molecular weight of 2387.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158264332
• Molecular Formula: C107H127BrCl2F18N19NaO12
• Molecular Weight: 2387.08 g/mol
• Exact Mass: 2383.81
• IUPAC Name: 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
• SMILES: CC(=O)C1CCNCC1.CC(C)(C)OC(=O)N1C[C@@H](CC(=O)C2CCN(c3ccc(C(F)(F)F)c4ncccc34)CC2)[C@@H](F)C1.CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](F)C1.CCOC(=O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.Cl.Cl.FC(F)(F)c1ccc(Br)c2cccnc12.O=C(C[C@@H]1CNC[C@@H]1F)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.O=C(O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.[N-]=NNNN=O.[Na+]
• InChI: InChI=1S/C26H31F4N3O3.C21H23F4N3O.C18H19F3N2O2.C16H15F3N2O2.C10H5BrF3N.C9H17FN2O2.C7H13NO.2ClH.H2N5O.Na/c1-25(2,3)36-24(35)33-14-17(20(27)15-33)13-22(34)16-8-11-32(12-9-16)21-7-6-19(26(28,29)30)23-18(21)5-4-10-31-23;22-17-12-26-11-14(17)10-19(29)13-5-8-28(9-6-13)18-4-3-16(21(23,24)25)20-15(18)2-1-7-27-20;1-2-25-17(24)12-7-10-23(11-8-12)15-6-5-14(18(19,20)21)16-13(15)4-3-9-22-16;17-16(18,19)12-3-4-13(11-2-1-7-20-14(11)12)21-8-5-10(6-9-21)15(22)23;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;1-6(9)7-2-4-8-5-3-7;;;1-2-3-4-5-6;/h4-7,10,16-17,20H,8-9,11-15H2,1-3H3;1-4,7,13-14,17,26H,5-6,8-12H2;3-6,9,12H,2,7-8,10-11H2,1H3;1-4,7,10H,5-6,8-9H2,(H,22,23);1-5H;6-7H,4-5,11H2,1-3H3;7-8H,2-5H2,1H3;2*1H;(H2-,1,2,3,4,5,6);/q;;;;;;;;;-1;+1/t17-,20+;14-,17+;;;;6-,7+;;;;;/m11...0...../s1
• InChIKey: FYPQZGHYSGDAOP-JXXGSVKBSA-N
• XLogP: 20.25
• TPSA: 389.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2387.08
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)C1CCNCC1.CC(C)(C)OC(=O)N1C[C@@H](CC(=O)C2CCN(c3ccc(C(F)(F)F)c4ncccc34)CC2)[C@@H](F)C1.CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](F)C1.CCOC(=O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.Cl.Cl.FC(F)(F)c1ccc(Br)c2cccnc12.O=C(C[C@@H]1CNC[C@@H]1F)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.O=C(O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.[N-]=NNNN=O.[Na+].

What is the InChIKey of 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?

The InChIKey is FYPQZGHYSGDAOP-JXXGSVKBSA-N. The full InChI is InChI=1S/C26H31F4N3O3.C21H23F4N3O.C18H19F3N2O2.C16H15F3N2O2.C10H5BrF3N.C9H17FN2O2.C7H13NO.2ClH.H2N5O.Na/c1-25(2,3)36-24(35)33-14-17(20(27)15-33)13-22(34)16-8-11-32(12-9-16)21-7-6-19(26(28,29)30)23-18(21)5-4-10-31-23;22-17-12-26-11-14(17)10-19(29)13-5-8-28(9-6-13)18-4-3-16(21(23,24)25)20-15(18)2-1-7-27-20;1-2-25-17(24)12-7-10-23(11-8-12)15-6-5-14(18(19,20)21)16-13(15)4-3-9-22-16;17-16(18,19)12-3-4-13(11-2-1-7-20-14(11)12)21-8-5-10(6-9-21)15(22)23;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;1-6(9)7-2-4-8-5-3-7;;;1-2-3-4-5-6;/h4-7,10,16-17,20H,8-9,11-15H2,1-3H3;1-4,7,13-14,17,26H,5-6,8-12H2;3-6,9,12H,2,7-8,10-11H2,1H3;1-4,7,10H,5-6,8-9H2,(H,22,23);1-5H;6-7H,4-5,11H2,1-3H3;7-8H,2-5H2,1H3;2*1H;(H2-,1,2,3,4,5,6);/q;;;;;;;;;-1;+1/t17-,20+;14-,17+;;;;6-,7+;;;;;/m11...0...../s1.

What are the key properties of 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?

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 has a molecular weight of 2387.08 g/mol, XLogP of 20.25, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158264332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).