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

C20H18F4N2O3 — CID 11993033

IUPAC3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C20H18F4N2O3/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)
InChIKeyLYBDRURKLWTFJN-UHFFFAOYSA-N
MW410.37 g/mol
LogP5.16
Rot. Bonds3

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

3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide (PubChem CID 11993033) has the molecular formula C20H18F4N2O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
PubChem CID11993033
Molecular FormulaC20H18F4N2O3
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C20H18F4N2O3/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)
InChIKeyLYBDRURKLWTFJN-UHFFFAOYSA-N
XLogP5.16
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide
CID 11960276
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
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 162581890
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
3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11962763
N-(4-cyano-2-fluorophenyl)-2,6-dihydroxybenzamide
CID 107688649
N-(4-cyano-2-methoxyphenyl)-3,4-difluorobenzamide
CID 104848992
N-(5-cyano-2-methylphenyl)-2,6-difluoro-3-methylbenzamide
CID 82797664
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
N-(4-cyano-2-methoxyphenyl)-2,3-dihydroxybenzamide
CID 114343595

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The IUPAC name of 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide (CID 11993033) is 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide is Cc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C#N)cc1OC(F)(F)F.
What is the InChIKey of 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The InChIKey is LYBDRURKLWTFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O3/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 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide has a molecular weight of 410.37 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 11993033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).