4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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

C65H54Br2F6N12O5 — CID 163383843

IUPAC4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CC(Cn6cnnc6-c6ccc(-n7c(=O)c8c(n9ncc(Cc%10ccccc%10)c79)CN(C(=O)c7ccc(Br)c(C(F)(F)F)c7)C(C)C8)cc6)C5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1
InChIInChI=1S/C65H54Br2F6N12O5/c1-35-21-48-54(32-80(35)60(87)42-13-19-52(66)50(27-42)64(68,69)70)84-58(44(29-76-84)25-37-7-5-4-6-8-37)82(62(48)89)46-15-9-40(10-16-46)56-78-75-34-79(56)31-39-23-38(24-39)26-45-30-77-85-55-33-81(61(88)43-14-20-53(67)51(28-43)65(71,72)73)36(2)22-49(55)63(90)83(59(45)85)47-17-11-41(12-18-47)57(86)74-3/h4-20,27-30,34-36,38-39H,21-26,31-33H2,1-3H3,(H,74,86)
InChIKeyXAKQQOVFLJYPDX-UHFFFAOYSA-N
MW1357.02 g/mol
LogP11.50
Rot. Bonds12

About 4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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 163383843) has the molecular formula C65H54Br2F6N12O5 and a molecular weight of 1357.02 g/mol. Its IUPAC name is 4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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 Name4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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 CID163383843
Molecular FormulaC65H54Br2F6N12O5
Molecular Weight1357.02 g/mol
Exact Mass1354.26
IUPAC Name4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CC(Cn6cnnc6-c6ccc(-n7c(=O)c8c(n9ncc(Cc%10ccccc%10)c79)CN(C(=O)c7ccc(Br)c(C(F)(F)F)c7)C(C)C8)cc6)C5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1
InChIInChI=1S/C65H54Br2F6N12O5/c1-35-21-48-54(32-80(35)60(87)42-13-19-52(66)50(27-42)64(68,69)70)84-58(44(29-76-84)25-37-7-5-4-6-8-37)82(62(48)89)46-15-9-40(10-16-46)56-78-75-34-79(56)31-39-23-38(24-39)26-45-30-77-85-55-33-81(61(88)43-14-20-53(67)51(28-43)65(71,72)73)36(2)22-49(55)63(90)83(59(45)85)47-17-11-41(12-18-47)57(86)74-3/h4-20,27-30,34-36,38-39H,21-26,31-33H2,1-3H3,(H,74,86)
InChIKeyXAKQQOVFLJYPDX-UHFFFAOYSA-N
XLogP11.50
TPSA179.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.02
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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 163383843) is 4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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(CC5CC(Cn6cnnc6-c6ccc(-n7c(=O)c8c(n9ncc(Cc%10ccccc%10)c79)CN(C(=O)c7ccc(Br)c(C(F)(F)F)c7)C(C)C8)cc6)C5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1.
What is the InChIKey of 4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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 XAKQQOVFLJYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H54Br2F6N12O5/c1-35-21-48-54(32-80(35)60(87)42-13-19-52(66)50(27-42)64(68,69)70)84-58(44(29-76-84)25-37-7-5-4-6-8-37)82(62(48)89)46-15-9-40(10-16-46)56-78-75-34-79(56)31-39-23-38(24-39)26-45-30-77-85-55-33-81(61(88)43-14-20-53(67)51(28-43)65(71,72)73)36(2)22-49(55)63(90)83(59(45)85)47-17-11-41(12-18-47)57(86)74-3/h4-20,27-30,34-36,38-39H,21-26,31-33H2,1-3H3,(H,74,86).
What are the key properties of 4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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 1357.02 g/mol, XLogP of 11.50, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-[[3-[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]-1,2,4-triazol-4-yl]methyl]cyclobutyl]methyl]-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 163383843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).