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

C78H96BrF12N16NaO7 — CID 161114484

About 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

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 (PubChem CID 161114484) has the molecular formula C78H96BrF12N16NaO7 and a molecular weight of 1700.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161114484
• Molecular Formula: C78H96BrF12N16NaO7
• Molecular Weight: 1700.60 g/mol
• Exact Mass: 1698.65
• IUPAC Name: 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
• SMILES: CC(=O)C1CCNCC1.CCN(C)CCCC(=O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.CCN(C)CCN.CCOC(=O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.FC(F)(F)c1ccc(Br)c2cccnc12.O=C(O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.[N-]=NNNN=O.[Na+]
• InChI: InChI=1S/C22H28F3N3O.C18H19F3N2O2.C16H15F3N2O2.C10H5BrF3N.C7H13NO.C5H14N2.H2N5O.Na/c1-3-27(2)13-5-7-20(29)16-10-14-28(15-11-16)19-9-8-18(22(23,24)25)21-17(19)6-4-12-26-21;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;1-6(9)7-2-4-8-5-3-7;1-3-7(2)5-4-6;1-2-3-4-5-6;/h4,6,8-9,12,16H,3,5,7,10-11,13-15H2,1-2H3;3-6,9,12H,2,7-8,10-11H2,1H3;1-4,7,10H,5-6,8-9H2,(H,22,23);1-5H;7-8H,2-5H2,1H3;3-6H2,1-2H3;(H2-,1,2,3,4,5,6);/q;;;;;;-1;+1
• InChIKey: SMSZKPGMGZTNDD-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 291.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.60
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)C1CCNCC1.CCN(C)CCCC(=O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.CCN(C)CCN.CCOC(=O)C1CCN(c2ccc(C(F)(F)F)c3ncccc23)CC1.FC(F)(F)c1ccc(Br)c2cccnc12.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;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?

The InChIKey is SMSZKPGMGZTNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O.C18H19F3N2O2.C16H15F3N2O2.C10H5BrF3N.C7H13NO.C5H14N2.H2N5O.Na/c1-3-27(2)13-5-7-20(29)16-10-14-28(15-11-16)19-9-8-18(22(23,24)25)21-17(19)6-4-12-26-21;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;1-6(9)7-2-4-8-5-3-7;1-3-7(2)5-4-6;1-2-3-4-5-6;/h4,6,8-9,12,16H,3,5,7,10-11,13-15H2,1-2H3;3-6,9,12H,2,7-8,10-11H2,1H3;1-4,7,10H,5-6,8-9H2,(H,22,23);1-5H;7-8H,2-5H2,1H3;3-6H2,1-2H3;(H2-,1,2,3,4,5,6);/q;;;;;;-1;+1.

What are the key properties of 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?

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 has a molecular weight of 1700.60 g/mol, XLogP of 13.55, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161114484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).