2-[(11R)-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]-N-methylpyrimidine-5-carboxamide

C31H25BrF3N7O3 — CID 163383867

IUPAC2-[(11R)-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]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nc1
InChIInChI=1S/C31H25BrF3N7O3/c1-17-10-22-25(16-40(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)42-27(20(15-39-42)11-18-6-4-3-5-7-18)41(29(22)45)30-37-13-21(14-38-30)26(43)36-2/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t17-/m1/s1
InChIKeyVBFBVDZMCLVSHM-QGZVFWFLSA-N
MW680.49 g/mol
LogP4.59
Rot. Bonds5

About 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide

2-[(11R)-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]-N-methylpyrimidine-5-carboxamide (PubChem CID 163383867) has the molecular formula C31H25BrF3N7O3 and a molecular weight of 680.49 g/mol. Its IUPAC name is 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(11R)-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]-N-methylpyrimidine-5-carboxamide
PubChem CID163383867
Molecular FormulaC31H25BrF3N7O3
Molecular Weight680.49 g/mol
Exact Mass679.12
IUPAC Name2-[(11R)-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]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nc1
InChIInChI=1S/C31H25BrF3N7O3/c1-17-10-22-25(16-40(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)42-27(20(15-39-42)11-18-6-4-3-5-7-18)41(29(22)45)30-37-13-21(14-38-30)26(43)36-2/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t17-/m1/s1
InChIKeyVBFBVDZMCLVSHM-QGZVFWFLSA-N
XLogP4.59
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide (CID 163383867) is 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide is CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nc1.
What is the InChIKey of 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide?
The InChIKey is VBFBVDZMCLVSHM-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H25BrF3N7O3/c1-17-10-22-25(16-40(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)42-27(20(15-39-42)11-18-6-4-3-5-7-18)41(29(22)45)30-37-13-21(14-38-30)26(43)36-2/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t17-/m1/s1.
What are the key properties of 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide?
2-[(11R)-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]-N-methylpyrimidine-5-carboxamide has a molecular weight of 680.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-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]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 163383867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).