3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide

C30H25BrF3N7O3 — CID 163383959

IUPAC3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)nn1C
InChIInChI=1S/C30H25BrF3N7O3/c1-35-26(42)23-14-25(37-38(23)2)40-27-19(12-17-6-4-3-5-7-17)15-36-41(27)24-16-39(11-10-20(24)29(40)44)28(43)18-8-9-22(31)21(13-18)30(32,33)34/h3-9,13-15H,10-12,16H2,1-2H3,(H,35,42)
InChIKeyCFIKCJSODKCBOV-UHFFFAOYSA-N
MW668.47 g/mol
LogP4.15
Rot. Bonds5

About 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide

3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 163383959) has the molecular formula C30H25BrF3N7O3 and a molecular weight of 668.47 g/mol. Its IUPAC name is 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide
PubChem CID163383959
Molecular FormulaC30H25BrF3N7O3
Molecular Weight668.47 g/mol
Exact Mass667.12
IUPAC Name3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)nn1C
InChIInChI=1S/C30H25BrF3N7O3/c1-35-26(42)23-14-25(37-38(23)2)40-27-19(12-17-6-4-3-5-7-17)15-36-41(27)24-16-39(11-10-20(24)29(40)44)28(43)18-8-9-22(31)21(13-18)30(32,33)34/h3-9,13-15H,10-12,16H2,1-2H3,(H,35,42)
InChIKeyCFIKCJSODKCBOV-UHFFFAOYSA-N
XLogP4.15
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide (CID 163383959) is 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide is CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)nn1C.
What is the InChIKey of 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is CFIKCJSODKCBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrF3N7O3/c1-35-26(42)23-14-25(37-38(23)2)40-27-19(12-17-6-4-3-5-7-17)15-36-41(27)24-16-39(11-10-20(24)29(40)44)28(43)18-8-9-22(31)21(13-18)30(32,33)34/h3-9,13-15H,10-12,16H2,1-2H3,(H,35,42).
What are the key properties of 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide?
3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 668.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 163383959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).