5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide

C20H18BrF3N2O3 — CID 11960276

IUPAC5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide
SMILESCc1c(Br)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C20H18BrF3N2O3/c1-10-13(21)8-12(19(2,3)4)17(27)16(10)18(28)26-14-6-5-11(9-25)7-15(14)29-20(22,23)24/h5-8,27H,1-4H3,(H,26,28)
InChIKeyBXEAUHJNXRQRRI-UHFFFAOYSA-N
MW471.27 g/mol
LogP5.78
Rot. Bonds3

About 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide

5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide (PubChem CID 11960276) has the molecular formula C20H18BrF3N2O3 and a molecular weight of 471.27 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide
PubChem CID11960276
Molecular FormulaC20H18BrF3N2O3
Molecular Weight471.27 g/mol
Exact Mass470.05
IUPAC Name5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide
SMILESCc1c(Br)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C20H18BrF3N2O3/c1-10-13(21)8-12(19(2,3)4)17(27)16(10)18(28)26-14-6-5-11(9-25)7-15(14)29-20(22,23)24/h5-8,27H,1-4H3,(H,26,28)
InChIKeyBXEAUHJNXRQRRI-UHFFFAOYSA-N
XLogP5.78
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.27
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11993033
3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide
CID 21434141
2-cyano-N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
CID 168520569
N-[4-cyano-2-(trifluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-1-hydroxynaphthalene-2-carboxamide
CID 11992849
N-(4-cyano-2-methoxyphenyl)-2,4,5-trimethylfuran-3-carboxamide
CID 104848980
2-bromo-N-(4-cyano-2-methoxyphenyl)-4-fluorobenzamide
CID 104848994
3-bromo-N-(4-cyano-2-methoxyphenyl)-4-fluorobenzamide
CID 104854951
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
5-bromo-N-(4-cyano-2-methoxyphenyl)-2-methylbenzamide
CID 104848978
N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
CID 21434123
3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile
CID 82785825
N-(4-cyano-2-methoxyphenyl)-2,3-dihydroxybenzamide
CID 114343595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide?
The IUPAC name of 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide (CID 11960276) is 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide is Cc1c(Br)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C#N)cc1OC(F)(F)F.
What is the InChIKey of 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide?
The InChIKey is BXEAUHJNXRQRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O3/c1-10-13(21)8-12(19(2,3)4)17(27)16(10)18(28)26-14-6-5-11(9-25)7-15(14)29-20(22,23)24/h5-8,27H,1-4H3,(H,26,28).
What are the key properties of 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide?
5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide has a molecular weight of 471.27 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 11960276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).