3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide

C60H56Br2F6N14O5 — CID 163384162

About 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide

3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide (PubChem CID 163384162) has the molecular formula C60H56Br2F6N14O5 and a molecular weight of 1327.00 g/mol. Its IUPAC name is 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide
• PubChem CID: 163384162
• Molecular Formula: C60H56Br2F6N14O5
• Molecular Weight: 1327.00 g/mol
• Exact Mass: 1324.28
• IUPAC Name: 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nn1CC1CCC1Cc1cnn2c3c(c(=O)n(-c4ccc(-c5n[nH]nc5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
• InChI: InChI=1S/C60H56Br2F6N14O5/c1-29(2)17-38-24-70-82-49-28-77(56(85)36-12-16-46(62)44(22-36)60(66,67)68)31(4)19-42(49)58(87)80(54(38)82)50-23-47(52(83)69-6)78(74-50)26-37-8-7-34(37)20-39-25-71-81-48-27-76(55(84)35-11-15-45(61)43(21-35)59(63,64)65)30(3)18-41(48)57(86)79(53(39)81)40-13-9-33(10-14-40)51-32(5)72-75-73-51/h9-16,21-25,29-31,34,37H,7-8,17-20,26-28H2,1-6H3,(H,69,83)(H,72,73,75)/t30-,31-,34?,37?/m1/s1
• InChIKey: WOPJXOLIVQRQMK-TUUZWCDSSA-N
• XLogP: 10.14
• TPSA: 207.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.00
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide (CID 163384162) is 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide.

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

The canonical SMILES for 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide is CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nn1CC1CCC1Cc1cnn2c3c(c(=O)n(-c4ccc(-c5n[nH]nc5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.

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

The InChIKey is WOPJXOLIVQRQMK-TUUZWCDSSA-N. The full InChI is InChI=1S/C60H56Br2F6N14O5/c1-29(2)17-38-24-70-82-49-28-77(56(85)36-12-16-46(62)44(22-36)60(66,67)68)31(4)19-42(49)58(87)80(54(38)82)50-23-47(52(83)69-6)78(74-50)26-37-8-7-34(37)20-39-25-71-81-48-27-76(55(84)35-11-15-45(61)43(21-35)59(63,64)65)30(3)18-41(48)57(86)79(53(39)81)40-13-9-33(10-14-40)51-32(5)72-75-73-51/h9-16,21-25,29-31,34,37H,7-8,17-20,26-28H2,1-6H3,(H,69,83)(H,72,73,75)/t30-,31-,34?,37?/m1/s1.

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

3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide has a molecular weight of 1327.00 g/mol, XLogP of 10.14, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-N-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163384162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).