tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C63H74BF15N10O10S — CID 165047881

About tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 165047881) has the molecular formula C63H74BF15N10O10S and a molecular weight of 1459.19 g/mol. Its IUPAC name is tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
• PubChem CID: 165047881
• Molecular Formula: C63H74BF15N10O10S
• Molecular Weight: 1459.19 g/mol
• Exact Mass: 1458.52
• IUPAC Name: tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
• SMILES: CC1CC=C(OS(=O)(=O)C(F)(F)F)NC1.CC1CC=C(c2ccc(C(F)(F)F)nc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc(C(F)(F)F)nc2)=NC1.CC1CCC(c2ccc(C(F)(F)F)nc2)NC1.Cc1cc(NC(=O)C(=O)O)cnc1C.OB(O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C17H21F3N2O2.C12H15F3N2.C12H13F3N2.C9H10N2O3.C7H10F3NO3S.C6H5BF3NO2/c1-11-5-7-13(22(10-11)15(23)24-16(2,3)4)12-6-8-14(21-9-12)17(18,19)20;2*1-8-2-4-10(16-6-8)9-3-5-11(17-7-9)12(13,14)15;1-5-3-7(4-10-6(5)2)11-8(12)9(13)14;1-5-2-3-6(11-4-5)14-15(12,13)7(8,9)10;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h6-9,11H,5,10H2,1-4H3;3,5,7-8,10,16H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3;3-4H,1-2H3,(H,11,12)(H,13,14);3,5,11H,2,4H2,1H3;1-3,12-13H
• InChIKey: PEOOLWYINQCMCA-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 280.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1459.19
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The IUPAC name of tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 165047881) is tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

What is the SMILES notation for tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The canonical SMILES for tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is CC1CC=C(OS(=O)(=O)C(F)(F)F)NC1.CC1CC=C(c2ccc(C(F)(F)F)nc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc(C(F)(F)F)nc2)=NC1.CC1CCC(c2ccc(C(F)(F)F)nc2)NC1.Cc1cc(NC(=O)C(=O)O)cnc1C.OB(O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The InChIKey is PEOOLWYINQCMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2.C12H15F3N2.C12H13F3N2.C9H10N2O3.C7H10F3NO3S.C6H5BF3NO2/c1-11-5-7-13(22(10-11)15(23)24-16(2,3)4)12-6-8-14(21-9-12)17(18,19)20;2*1-8-2-4-10(16-6-8)9-3-5-11(17-7-9)12(13,14)15;1-5-3-7(4-10-6(5)2)11-8(12)9(13)14;1-5-2-3-6(11-4-5)14-15(12,13)7(8,9)10;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h6-9,11H,5,10H2,1-4H3;3,5,7-8,10,16H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3;3-4H,1-2H3,(H,11,12)(H,13,14);3,5,11H,2,4H2,1H3;1-3,12-13H.

What are the key properties of tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 1459.19 g/mol, XLogP of 13.02, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 165047881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).