4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C63H48Br2F6N12O5 — CID 163384015

About 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 163384015) has the molecular formula C63H48Br2F6N12O5 and a molecular weight of 1326.95 g/mol. Its IUPAC name is 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 163384015
• Molecular Formula: C63H48Br2F6N12O5
• Molecular Weight: 1326.95 g/mol
• Exact Mass: 1324.21
• IUPAC Name: 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC#CCc5n[nH]nc5-c5ccc(-n6c(=O)c7c(n8ncc(Cc9ccccc9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)C(C)C7)cc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1
• InChI: InChI=1S/C63H48Br2F6N12O5/c1-34-25-45-52(32-78(34)58(85)39-17-23-49(64)47(28-39)62(66,67)68)82-56(80(60(45)87)44-21-15-38(16-22-44)55(84)72-3)41(30-73-82)11-7-8-12-51-54(76-77-75-51)37-13-19-43(20-14-37)81-57-42(27-36-9-5-4-6-10-36)31-74-83(57)53-33-79(35(2)26-46(53)61(81)88)59(86)40-18-24-50(65)48(29-40)63(69,70)71/h4-6,9-10,13-24,28-31,34-35H,11-12,25-27,32-33H2,1-3H3,(H,72,84)(H,75,76,77)
• InChIKey: URVSFMVWPKDDEZ-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 189.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.95
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The IUPAC name of 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 163384015) is 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The canonical SMILES for 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC#CCc5n[nH]nc5-c5ccc(-n6c(=O)c7c(n8ncc(Cc9ccccc9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)C(C)C7)cc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1.

What is the InChIKey of 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The InChIKey is URVSFMVWPKDDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48Br2F6N12O5/c1-34-25-45-52(32-78(34)58(85)39-17-23-49(64)47(28-39)62(66,67)68)82-56(80(60(45)87)44-21-15-38(16-22-44)55(84)72-3)41(30-73-82)11-7-8-12-51-54(76-77-75-51)37-13-19-43(20-14-37)81-57-42(27-36-9-5-4-6-10-36)31-74-83(57)53-33-79(35(2)26-46(53)61(81)88)59(86)40-18-24-50(65)48(29-40)63(69,70)71/h4-6,9-10,13-24,28-31,34-35H,11-12,25-27,32-33H2,1-3H3,(H,72,84)(H,75,76,77).

What are the key properties of 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 1326.95 g/mol, XLogP of 10.54, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-[4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2H-triazol-4-yl]but-2-ynyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 163384015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).