5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide

C84H75BrF3N6O3- — CID 158588500

About 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide

5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide (PubChem CID 158588500) has the molecular formula C84H75BrF3N6O3- and a molecular weight of 1355.47 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide.

Molecular Properties

• Compound Name: 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide
• PubChem CID: 158588500
• Molecular Formula: C84H75BrF3N6O3-
• Molecular Weight: 1355.47 g/mol
• Exact Mass: 1353.51
• IUPAC Name: 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide
• SMILES: C#Cc1cncc2ccccc12.Cc1cc(NC(=O)c2cc(Br)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(C#Cc3cncc4ccccc34)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(CCc3cncc4ccccc34)ccc2F)ccc1C(C)C.[3H-]
• InChI: InChI=1S/C28H27FN2O.C28H23FN2O.C17H17BrFNO.C11H7N.H/c2*1-18(2)24-12-11-23(14-19(24)3)31-28(32)26-15-20(9-13-27(26)29)8-10-22-17-30-16-21-6-4-5-7-25(21)22;1-10(2)14-6-5-13(8-11(14)3)20-17(21)15-9-12(18)4-7-16(15)19;1-2-9-7-12-8-10-5-3-4-6-11(9)10;/h4-7,9,11-18H,8,10H2,1-3H3,(H,31,32);4-7,9,11-18H,1-3H3,(H,31,32);4-10H,1-3H3,(H,20,21);1,3-8H;/q;;;;-1/i;;;;1+2
• InChIKey: HUDFVBZITOSSCF-INZTZQCYSA-N
• XLogP: 20.90
• TPSA: 125.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1355.47
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide?

The IUPAC name of 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide (CID 158588500) is 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide.

What is the SMILES notation for 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide?

The canonical SMILES for 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide is C#Cc1cncc2ccccc12.Cc1cc(NC(=O)c2cc(Br)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(C#Cc3cncc4ccccc34)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(CCc3cncc4ccccc34)ccc2F)ccc1C(C)C.[3H-].

What is the InChIKey of 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide?

The InChIKey is HUDFVBZITOSSCF-INZTZQCYSA-N. The full InChI is InChI=1S/C28H27FN2O.C28H23FN2O.C17H17BrFNO.C11H7N.H/c2*1-18(2)24-12-11-23(14-19(24)3)31-28(32)26-15-20(9-13-27(26)29)8-10-22-17-30-16-21-6-4-5-7-25(21)22;1-10(2)14-6-5-13(8-11(14)3)20-17(21)15-9-12(18)4-7-16(15)19;1-2-9-7-12-8-10-5-3-4-6-11(9)10;/h4-7,9,11-18H,8,10H2,1-3H3,(H,31,32);4-7,9,11-18H,1-3H3,(H,31,32);4-10H,1-3H3,(H,20,21);1,3-8H;/q;;;;-1/i;;;;1+2.

What are the key properties of 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide?

5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide has a molecular weight of 1355.47 g/mol, XLogP of 20.90, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide is sourced from PubChem (CID 158588500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).