(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C65H49Br2F9N14O4 — CID 163384177

About (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384177) has the molecular formula C65H49Br2F9N14O4 and a molecular weight of 1420.99 g/mol. Its IUPAC name is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384177
• Molecular Formula: C65H49Br2F9N14O4
• Molecular Weight: 1420.99 g/mol
• Exact Mass: 1418.23
• IUPAC Name: (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: C[C@H]1Cc2c(n3ncc(Cc4cccc(Cc5n[nH]nc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CC9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)[C@@H](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/C65H49Br2F9N14O4/c1-32-20-45-52(30-85(32)58(91)39-12-18-49(66)47(26-39)63(68,69)70)89-56(41(28-77-89)23-34-6-7-34)87(60(45)93)43-14-8-37(9-15-43)54-51(80-84-81-54)25-36-5-3-4-35(22-36)24-42-29-78-90-53-31-86(59(92)40-13-19-50(67)48(27-40)64(71,72)73)33(2)21-46(53)61(94)88(57(42)90)44-16-10-38(11-17-44)55-79-62(83-82-55)65(74,75)76/h3-5,8-19,22,26-29,32-34H,6-7,20-21,23-25,30-31H2,1-2H3,(H,79,82,83)(H,80,81,84)/t32-,33-/m0/s1
• InChIKey: JBQDRODFOWHKAJ-LQJZCPKCSA-N
• XLogP: 12.74
• TPSA: 202.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.99
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384177) is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-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 (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is C[C@H]1Cc2c(n3ncc(Cc4cccc(Cc5n[nH]nc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CC9)c68)CN(C(=O)c6ccc(Br)c(C(F)(F)F)c6)[C@@H](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 (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is JBQDRODFOWHKAJ-LQJZCPKCSA-N. The full InChI is InChI=1S/C65H49Br2F9N14O4/c1-32-20-45-52(30-85(32)58(91)39-12-18-49(66)47(26-39)63(68,69)70)89-56(41(28-77-89)23-34-6-7-34)87(60(45)93)43-14-8-37(9-15-43)54-51(80-84-81-54)25-36-5-3-4-35(22-36)24-42-29-78-90-53-31-86(59(92)40-13-19-50(67)48(27-40)64(71,72)73)33(2)21-46(53)61(94)88(57(42)90)44-16-10-38(11-17-44)55-79-62(83-82-55)65(74,75)76/h3-5,8-19,22,26-29,32-34H,6-7,20-21,23-25,30-31H2,1-2H3,(H,79,82,83)(H,80,81,84)/t32-,33-/m0/s1.

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

(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-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 1420.99 g/mol, XLogP of 12.74, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[(11S)-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-(cyclopropylmethyl)-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 163384177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).