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

C66H51Br2F9N14O4 — CID 163384155

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

12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384155) has the molecular formula C66H51Br2F9N14O4 and a molecular weight of 1435.02 g/mol. Its IUPAC name is 12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384155
• Molecular Formula: C66H51Br2F9N14O4
• Molecular Weight: 1435.02 g/mol
• Exact Mass: 1432.24
• IUPAC Name: 12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CC1Cc2c(n3ncc(Cc4cccc(Cc5n[nH]nc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CCC9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)C(C)C7)cc5)c4)c3n(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C66H51Br2F9N14O4/c1-33-21-46-53(31-86(33)59(92)40-13-19-50(67)48(27-40)64(69,70)71)90-57(42(29-78-90)24-35-5-3-6-35)88(61(46)94)44-15-9-38(10-16-44)55-52(81-85-82-55)26-37-8-4-7-36(23-37)25-43-30-79-91-54-32-87(60(93)41-14-20-51(68)49(28-41)65(72,73)74)34(2)22-47(54)62(95)89(58(43)91)45-17-11-39(12-18-45)56-80-63(84-83-56)66(75,76)77/h4,7-20,23,27-30,33-35H,3,5-6,21-22,24-26,31-32H2,1-2H3,(H,80,83,84)(H,81,82,85)
• InChIKey: KDVPZLHIJPGILL-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 202.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.02
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384155) is 12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

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

The canonical SMILES for 12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC1Cc2c(n3ncc(Cc4cccc(Cc5n[nH]nc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CCC9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)C(C)C7)cc5)c4)c3n(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

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

The InChIKey is KDVPZLHIJPGILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51Br2F9N14O4/c1-33-21-46-53(31-86(33)59(92)40-13-19-50(67)48(27-40)64(69,70)71)90-57(42(29-78-90)24-35-5-3-6-35)88(61(46)94)44-15-9-38(10-16-44)55-52(81-85-82-55)26-37-8-4-7-36(23-37)25-43-30-79-91-54-32-87(60(93)41-14-20-51(68)49(28-41)65(72,73)74)34(2)22-47(54)62(95)89(58(43)91)45-17-11-39(12-18-45)56-80-63(84-83-56)66(75,76)77/h4,7-20,23,27-30,33-35H,3,5-6,21-22,24-26,31-32H2,1-2H3,(H,80,83,84)(H,81,82,85).

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

12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 1435.02 g/mol, XLogP of 13.13, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-2H-triazol-4-yl]phenyl]-5-(cyclobutylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163384155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).