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

C20H18F4N2O4S — CID 57432657

IUPAC3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C20H18F4N2O4S/c1-10-14(21)8-13(19(2,3)4)17(27)16(10)18(28)26-15-6-5-12(7-11(15)9-25)31(29,30)20(22,23)24/h5-8,27H,1-4H3,(H,26,28)
InChIKeyALRXCQRRIKOPTF-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.55
Rot. Bonds3

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

3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide (PubChem CID 57432657) has the molecular formula C20H18F4N2O4S and a molecular weight of 458.43 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
PubChem CID57432657
Molecular FormulaC20H18F4N2O4S
Molecular Weight458.43 g/mol
Exact Mass458.09
IUPAC Name3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C20H18F4N2O4S/c1-10-14(21)8-13(19(2,3)4)17(27)16(10)18(28)26-15-6-5-12(7-11(15)9-25)31(29,30)20(22,23)24/h5-8,27H,1-4H3,(H,26,28)
InChIKeyALRXCQRRIKOPTF-UHFFFAOYSA-N
XLogP4.55
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The IUPAC name of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide (CID 57432657) is 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide is Cc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C#N.
What is the InChIKey of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The InChIKey is ALRXCQRRIKOPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O4S/c1-10-14(21)8-13(19(2,3)4)17(27)16(10)18(28)26-15-6-5-12(7-11(15)9-25)31(29,30)20(22,23)24/h5-8,27H,1-4H3,(H,26,28).
What are the key properties of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide has a molecular weight of 458.43 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 57432657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).