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

C62H56BrClF6N12O5 — CID 163384211

About 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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 163384211) has the molecular formula C62H56BrClF6N12O5 and a molecular weight of 1278.55 g/mol. Its IUPAC name is 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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: 163384211
• Molecular Formula: C62H56BrClF6N12O5
• Molecular Weight: 1278.55 g/mol
• Exact Mass: 1276.33
• IUPAC Name: 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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(C)CCn5cnnc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CCC9)c68)CN(C(=O)c6ccc(Cl)c(C(F)(F)F)c6)[C@@H](C)C7)cc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1
• InChI: InChI=1S/C62H56BrClF6N12O5/c1-33(22-41-28-73-81-51-30-77(57(84)39-12-18-49(63)47(26-39)61(65,66)67)34(2)23-45(51)59(86)79(55(41)81)44-16-10-38(11-17-44)54(83)71-4)20-21-76-32-72-75-53(76)37-8-14-43(15-9-37)80-56-42(25-36-6-5-7-36)29-74-82(56)52-31-78(35(3)24-46(52)60(80)87)58(85)40-13-19-50(64)48(27-40)62(68,69)70/h8-19,26-29,32-36H,5-7,20-25,30-31H2,1-4H3,(H,71,83)/t33?,34-,35-/m0/s1
• InChIKey: DAPCTOMHZMVWNY-ULVNQHIKSA-N
• XLogP: 11.14
• TPSA: 179.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.55
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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 163384211) is 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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(C)CCn5cnnc5-c5ccc(-n6c(=O)c7c(n8ncc(CC9CCC9)c68)CN(C(=O)c6ccc(Cl)c(C(F)(F)F)c6)[C@@H](C)C7)cc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.

What is the InChIKey of 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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 DAPCTOMHZMVWNY-ULVNQHIKSA-N. The full InChI is InChI=1S/C62H56BrClF6N12O5/c1-33(22-41-28-73-81-51-30-77(57(84)39-12-18-49(63)47(26-39)61(65,66)67)34(2)23-45(51)59(86)79(55(41)81)44-16-10-38(11-17-44)54(83)71-4)20-21-76-32-72-75-53(76)37-8-14-43(15-9-37)80-56-42(25-36-6-5-7-36)29-74-82(56)52-31-78(35(3)24-46(52)60(80)87)58(85)40-13-19-50(64)48(27-40)62(68,69)70/h8-19,26-29,32-36H,5-7,20-25,30-31H2,1-4H3,(H,71,83)/t33?,34-,35-/m0/s1.

What are the key properties of 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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 1278.55 g/mol, XLogP of 11.14, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[4-[3-[4-[(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-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 163384211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).