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

C32H30BrF3N6O2 — CID 163384066

IUPAC12-[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
SMILESCc1ncc(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)[nH]1
InChIInChI=1S/C32H30BrF3N6O2/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/h5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,39)
InChIKeyXSUGZOZYLJSVES-UHFFFAOYSA-N
MW667.53 g/mol
LogP6.75
Rot. Bonds5

About 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

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 (PubChem CID 163384066) has the molecular formula C32H30BrF3N6O2 and a molecular weight of 667.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID163384066
Molecular FormulaC32H30BrF3N6O2
Molecular Weight667.53 g/mol
Exact Mass666.16
IUPAC Name12-[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
SMILESCc1ncc(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)[nH]1
InChIInChI=1S/C32H30BrF3N6O2/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/h5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,39)
InChIKeyXSUGZOZYLJSVES-UHFFFAOYSA-N
XLogP6.75
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.53
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 163384066) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(-c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)[nH]1.
What is the InChIKey of 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?
The InChIKey is XSUGZOZYLJSVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrF3N6O2/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/h5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 667.53 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163384066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).