(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane

C34H36BrF3N6O2 — CID 163383934

About (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane

(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane (PubChem CID 163383934) has the molecular formula C34H36BrF3N6O2 and a molecular weight of 697.60 g/mol. Its IUPAC name is (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane.

Molecular Properties

• Compound Name: (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane
• PubChem CID: 163383934
• Molecular Formula: C34H36BrF3N6O2
• Molecular Weight: 697.60 g/mol
• Exact Mass: 696.20
• IUPAC Name: (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane
• SMILES: CC.Cc1ncc(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@H](C)C4)cc2)[nH]1
• InChI: InChI=1S/C32H30BrF3N6O2.C2H6/c1-17(2)11-22-14-38-42-28-16-40(30(43)21-7-10-26(33)25(13-21)32(34,35)36)18(3)12-24(28)31(44)41(29(22)42)23-8-5-20(6-9-23)27-15-37-19(4)39-27;1-2/h5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,39);1-2H3/t18-;/m1./s1
• InChIKey: SFLVKKPGNWOCPW-GMUIIQOCSA-N
• XLogP: 7.78
• TPSA: 88.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.60
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane (CID 163383934) is (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane.

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

The canonical SMILES for (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane is CC.Cc1ncc(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@H](C)C4)cc2)[nH]1.

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

The InChIKey is SFLVKKPGNWOCPW-GMUIIQOCSA-N. The full InChI is InChI=1S/C32H30BrF3N6O2.C2H6/c1-17(2)11-22-14-38-42-28-16-40(30(43)21-7-10-26(33)25(13-21)32(34,35)36)18(3)12-24(28)31(44)41(29(22)42)23-8-5-20(6-9-23)27-15-37-19(4)39-27;1-2/h5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,39);1-2H3/t18-;/m1./s1.

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

(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane has a molecular weight of 697.60 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane is sourced from PubChem (CID 163383934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).