5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine

C₇₂H₆₂BBr₃Cl₄F₉N₁₁O₁₁S₂ — CID 165063921

About 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine

5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 165063921) has the molecular formula C₇₂H₆₂BBr₃Cl₄F₉N₁₁O₁₁S₂ and a molecular weight of 1884.81 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

• Compound Name: 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine
• PubChem CID: 165063921
• Molecular Formula: C₇₂H₆₂BBr₃Cl₄F₉N₁₁O₁₁S₂
• Molecular Weight: 1884.81 g/mol
• Exact Mass: 1879.03
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine
• SMILES: CC(N)c1ccccc1OC(F)(F)F.CC(NC(=O)c1cnc(Cl)c(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F.CC(NC(=O)c1cnc(Cl)c(Br)c1)c1ccccc1OC(F)(F)F.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cnc(Cl)c(Br)c1.O=C(O)c1cnc(Cl)c(Br)c1
• InChI: InChI=1S/C22H16ClF3N4O2S.C15H11BrClF3N2O2.C13H17BN2O2S.C9H10F3NO.C7H5BrClNO2.C6H3BrClNO2/c1-11(14-4-2-3-5-17(14)32-22(24,25)26)29-20(31)13-8-15(19(23)28-10-13)12-6-7-16-18(9-12)33-21(27)30-16;1-8(10-4-2-3-5-12(10)24-15(18,19)20)22-14(23)9-6-11(16)13(17)21-7-9;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12;1-12-7(11)4-2-5(8)6(9)10-3-4;7-4-1-3(6(10)11)2-9-5(4)8/h2-11H,1H3,(H2,27,30)(H,29,31);2-8H,1H3,(H,22,23);5-7H,1-4H3,(H2,15,16);2-6H,13H2,1H3;2-3H,1H3;1-2H,(H,10,11)
• InChIKey: RQRKOLUKEUGXDW-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 323.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1884.81
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine (CID 165063921) is 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine.

What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine is CC(N)c1ccccc1OC(F)(F)F.CC(NC(=O)c1cnc(Cl)c(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F.CC(NC(=O)c1cnc(Cl)c(Br)c1)c1ccccc1OC(F)(F)F.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cnc(Cl)c(Br)c1.O=C(O)c1cnc(Cl)c(Br)c1.

What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The InChIKey is RQRKOLUKEUGXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2S.C15H11BrClF3N2O2.C13H17BN2O2S.C9H10F3NO.C7H5BrClNO2.C6H3BrClNO2/c1-11(14-4-2-3-5-17(14)32-22(24,25)26)29-20(31)13-8-15(19(23)28-10-13)12-6-7-16-18(9-12)33-21(27)30-16;1-8(10-4-2-3-5-12(10)24-15(18,19)20)22-14(23)9-6-11(16)13(17)21-7-9;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12;1-12-7(11)4-2-5(8)6(9)10-3-4;7-4-1-3(6(10)11)2-9-5(4)8/h2-11H,1H3,(H2,27,30)(H,29,31);2-8H,1H3,(H,22,23);5-7H,1-4H3,(H2,15,16);2-6H,13H2,1H3;2-3H,1H3;1-2H,(H,10,11).

What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 1884.81 g/mol, XLogP of 20.13, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 165063921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165063921 — identifiers, structure, computed properties (public domain)

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