3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C63H52BF6N5O8 — CID 161182944

About 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 161182944) has the molecular formula C63H52BF6N5O8 and a molecular weight of 1131.94 g/mol. Its IUPAC name is 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 161182944
• Molecular Formula: C63H52BF6N5O8
• Molecular Weight: 1131.94 g/mol
• Exact Mass: 1131.38
• IUPAC Name: 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: COC(=O)c1cc(-c2ccc(C)cn2)cc(-c2cc(C(F)(F)F)ccc2C#N)c1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)O)cc(-c3cc(C(F)(F)F)ccc3C#N)c2)nc1
• InChI: InChI=1S/C22H15F3N2O2.C21H13F3N2O2.C20H24BNO4/c1-13-3-6-20(27-12-13)16-7-15(8-17(9-16)21(28)29-2)19-10-18(22(23,24)25)5-4-14(19)11-26;1-12-2-5-19(26-11-12)15-6-14(7-16(8-15)20(27)28)18-9-17(21(22,23)24)4-3-13(18)10-25;1-13-7-8-17(22-12-13)14-9-15(18(23)24-6)11-16(10-14)21-25-19(2,3)20(4,5)26-21/h3-10,12H,1-2H3;2-9,11H,1H3,(H,27,28);7-12H,1-6H3
• InChIKey: USSDCJFAXMWNLH-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 194.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.94
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 161182944) is 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(-c2ccc(C)cn2)cc(-c2cc(C(F)(F)F)ccc2C#N)c1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)O)cc(-c3cc(C(F)(F)F)ccc3C#N)c2)nc1.

What is the InChIKey of 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is USSDCJFAXMWNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2.C21H13F3N2O2.C20H24BNO4/c1-13-3-6-20(27-12-13)16-7-15(8-17(9-16)21(28)29-2)19-10-18(22(23,24)25)5-4-14(19)11-26;1-12-2-5-19(26-11-12)15-6-14(7-16(8-15)20(27)28)18-9-17(21(22,23)24)4-3-13(18)10-25;1-13-7-8-17(22-12-13)14-9-15(18(23)24-6)11-16(10-14)21-25-19(2,3)20(4,5)26-21/h3-10,12H,1-2H3;2-9,11H,1H3,(H,27,28);7-12H,1-6H3.

What are the key properties of 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1131.94 g/mol, XLogP of 13.86, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 161182944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).