3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

C79H63Br2F12N5O14 — CID 159733908

About 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate (PubChem CID 159733908) has the molecular formula C79H63Br2F12N5O14 and a molecular weight of 1694.18 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate.

Molecular Properties

• Compound Name: 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
• PubChem CID: 159733908
• Molecular Formula: C79H63Br2F12N5O14
• Molecular Weight: 1694.18 g/mol
• Exact Mass: 1691.25
• IUPAC Name: 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
• SMILES: COC(=O)c1cc(-c2ccc(C)cc2C#N)cc(C(O)C(F)(F)F)c1.COC(=O)c1cc(Br)cc(C(O)C(F)(F)F)c1.COC(=O)c1cc(Br)cc(C=O)c1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)C(F)(F)F)c2)c(C#N)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)C(F)(F)F)c2)c(C#N)c1
• InChI: InChI=1S/C25H22F3N3O2.C18H14F3NO3.C17H12F3NO3.C10H8BrF3O3.C9H7BrO3/c1-14-4-7-22(21(8-14)12-29)18-9-19(23(32)25(26,27)28)11-20(10-18)24(33)31-16(3)17-6-5-15(2)30-13-17;1-10-3-4-15(14(5-10)9-22)11-6-12(16(23)18(19,20)21)8-13(7-11)17(24)25-2;1-9-2-3-14(13(4-9)8-21)10-5-11(15(22)17(18,19)20)7-12(6-10)16(23)24;1-17-9(16)6-2-5(3-7(11)4-6)8(15)10(12,13)14;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h4-11,13,16,23,32H,1-3H3,(H,31,33);3-8,16,23H,1-2H3;2-7,15,22H,1H3,(H,23,24);2-4,8,15H,1H3;2-5H,1H3/t16-,23?;;;;/m1..../s1
• InChIKey: NBOZDRPYXIZQRV-UUAOUTKNSA-N
• XLogP: 17.95
• TPSA: 327.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1694.18
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?

The IUPAC name of 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate (CID 159733908) is 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate.

What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?

The canonical SMILES for 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate is COC(=O)c1cc(-c2ccc(C)cc2C#N)cc(C(O)C(F)(F)F)c1.COC(=O)c1cc(Br)cc(C(O)C(F)(F)F)c1.COC(=O)c1cc(Br)cc(C=O)c1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)C(F)(F)F)c2)c(C#N)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)C(F)(F)F)c2)c(C#N)c1.

What is the InChIKey of 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?

The InChIKey is NBOZDRPYXIZQRV-UUAOUTKNSA-N. The full InChI is InChI=1S/C25H22F3N3O2.C18H14F3NO3.C17H12F3NO3.C10H8BrF3O3.C9H7BrO3/c1-14-4-7-22(21(8-14)12-29)18-9-19(23(32)25(26,27)28)11-20(10-18)24(33)31-16(3)17-6-5-15(2)30-13-17;1-10-3-4-15(14(5-10)9-22)11-6-12(16(23)18(19,20)21)8-13(7-11)17(24)25-2;1-9-2-3-14(13(4-9)8-21)10-5-11(15(22)17(18,19)20)7-12(6-10)16(23)24;1-17-9(16)6-2-5(3-7(11)4-6)8(15)10(12,13)14;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h4-11,13,16,23,32H,1-3H3,(H,31,33);3-8,16,23H,1-2H3;2-7,15,22H,1H3,(H,23,24);2-4,8,15H,1H3;2-5H,1H3/t16-,23?;;;;/m1..../s1.

What are the key properties of 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?

3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate has a molecular weight of 1694.18 g/mol, XLogP of 17.95, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate is sourced from PubChem (CID 159733908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).