sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide

C136H151BBrClF18N19NaO16 — CID 158702957

About sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide

sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide (PubChem CID 158702957) has the molecular formula C136H151BBrClF18N19NaO16 and a molecular weight of 2799.95 g/mol. Its IUPAC name is sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide
• PubChem CID: 158702957
• Molecular Formula: C136H151BBrClF18N19NaO16
• Molecular Weight: 2799.95 g/mol
• Exact Mass: 2797.02
• IUPAC Name: sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ncccc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2C(F)(F)F)CC1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.FC(F)(F)c1cccnc1C1CCNCC1.FC(F)(F)c1cccnc1Cl.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1.[2H]CC.[H][H].[Na+].[OH-]
• InChI: InChI=1S/C27H23F3N4O2.C25H20F3N5O2.C16H28BNO4.C16H11BrN2O2.C16H21F3N2O2.C16H19F3N2O2.C11H13F3N2.C6H3ClF3N.C2H6.CH4O.Na.H2O.H2/c1-36-26(35)19-9-10-21-22(16-19)33-25(24(32-21)17-6-3-2-4-7-17)34-14-11-18(12-15-34)23-20(27(28,29)30)8-5-13-31-23;26-25(27,28)18-7-4-10-29-22(18)32-11-13-33(14-12-32)23-21(16-5-2-1-3-6-16)30-19-9-8-17(24(34)35)15-20(19)31-23;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;2*1-15(2,3)23-14(22)21-9-6-11(7-10-21)13-12(16(17,18)19)5-4-8-20-13;12-11(13,14)9-2-1-5-16-10(9)8-3-6-15-7-4-8;7-5-4(6(8,9)10)2-1-3-11-5;2*1-2;;;/h2-10,13,16,18H,11-12,14-15H2,1H3;1-10,15H,11-14H2,(H,34,35);8H,9-11H2,1-7H3;2-9H,1H3;4-5,8,11H,6-7,9-10H2,1-3H3;4-6,8H,7,9-10H2,1-3H3;1-2,5,8,15H,3-4,6-7H2;1-3H;1-2H3;2H,1H3;;1H2;1H/q;;;;;;;;;;+1;;/p-1/i;;;;;;;;1D
• InChIKey: IHTSDAQRNVQLTC-QOOJNRIXSA-M
• XLogP: 29.02
• TPSA: 423.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2799.95
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide?

The IUPAC name of sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide (CID 158702957) is sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide.

What is the SMILES notation for sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide?

The canonical SMILES for sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ncccc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2C(F)(F)F)CC1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.FC(F)(F)c1cccnc1C1CCNCC1.FC(F)(F)c1cccnc1Cl.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1.[2H]CC.[H][H].[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide?

The InChIKey is IHTSDAQRNVQLTC-QOOJNRIXSA-M. The full InChI is InChI=1S/C27H23F3N4O2.C25H20F3N5O2.C16H28BNO4.C16H11BrN2O2.C16H21F3N2O2.C16H19F3N2O2.C11H13F3N2.C6H3ClF3N.C2H6.CH4O.Na.H2O.H2/c1-36-26(35)19-9-10-21-22(16-19)33-25(24(32-21)17-6-3-2-4-7-17)34-14-11-18(12-15-34)23-20(27(28,29)30)8-5-13-31-23;26-25(27,28)18-7-4-10-29-22(18)32-11-13-33(14-12-32)23-21(16-5-2-1-3-6-16)30-19-9-8-17(24(34)35)15-20(19)31-23;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;2*1-15(2,3)23-14(22)21-9-6-11(7-10-21)13-12(16(17,18)19)5-4-8-20-13;12-11(13,14)9-2-1-5-16-10(9)8-3-6-15-7-4-8;7-5-4(6(8,9)10)2-1-3-11-5;2*1-2;;;/h2-10,13,16,18H,11-12,14-15H2,1H3;1-10,15H,11-14H2,(H,34,35);8H,9-11H2,1-7H3;2-9H,1H3;4-5,8,11H,6-7,9-10H2,1-3H3;4-6,8H,7,9-10H2,1-3H3;1-2,5,8,15H,3-4,6-7H2;1-3H;1-2H3;2H,1H3;;1H2;1H/q;;;;;;;;;;+1;;/p-1/i;;;;;;;;1D;;;;.

What are the key properties of sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide?

sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide has a molecular weight of 2799.95 g/mol, XLogP of 29.02, 14 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide is sourced from PubChem (CID 158702957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).