N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide

C24H18BrF3N2O2 — CID 86637754

IUPACN-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(C)cc(-c2cc(-c3nc4cc(C)ccc4o3)cc(Br)c2NC(=O)C(F)(F)F)c1
InChIInChI=1S/C24H18BrF3N2O2/c1-12-4-5-20-19(9-12)29-22(32-20)16-10-17(15-7-13(2)6-14(3)8-15)21(18(25)11-16)30-23(31)24(26,27)28/h4-11H,1-3H3,(H,30,31)
InChIKeyKVMYOBLDMORVSH-UHFFFAOYSA-N
MW503.32 g/mol
LogP7.35
Rot. Bonds3

About N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide

N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 86637754) has the molecular formula C24H18BrF3N2O2 and a molecular weight of 503.32 g/mol. Its IUPAC name is N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID86637754
Molecular FormulaC24H18BrF3N2O2
Molecular Weight503.32 g/mol
Exact Mass502.05
IUPAC NameN-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(C)cc(-c2cc(-c3nc4cc(C)ccc4o3)cc(Br)c2NC(=O)C(F)(F)F)c1
InChIInChI=1S/C24H18BrF3N2O2/c1-12-4-5-20-19(9-12)29-22(32-20)16-10-17(15-7-13(2)6-14(3)8-15)21(18(25)11-16)30-23(31)24(26,27)28/h4-11H,1-3H3,(H,30,31)
InChIKeyKVMYOBLDMORVSH-UHFFFAOYSA-N
XLogP7.35
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.32
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide (CID 86637754) is N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide is Cc1cc(C)cc(-c2cc(-c3nc4cc(C)ccc4o3)cc(Br)c2NC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is KVMYOBLDMORVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF3N2O2/c1-12-4-5-20-19(9-12)29-22(32-20)16-10-17(15-7-13(2)6-14(3)8-15)21(18(25)11-16)30-23(31)24(26,27)28/h4-11H,1-3H3,(H,30,31).
What are the key properties of N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 503.32 g/mol, XLogP of 7.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-6-(3,5-dimethylphenyl)-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86637754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).