3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide

C22H23F4N3O4S — CID 50908736

IUPAC3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(CNC(=O)C(C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C22H23F4N3O4S/c1-20(2,12-27-19(30)21(3,31)22(24,25)26)13-29(15-7-5-4-6-8-15)18-16-10-9-14(23)11-17(16)34(32,33)28-18/h4-11,31H,12-13H2,1-3H3,(H,27,30)
InChIKeyGAKQXDXJHZRVJC-UHFFFAOYSA-N
MW501.50 g/mol
LogP3.24
Rot. Bonds6

About 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide

3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide (PubChem CID 50908736) has the molecular formula C22H23F4N3O4S and a molecular weight of 501.50 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide
PubChem CID50908736
Molecular FormulaC22H23F4N3O4S
Molecular Weight501.50 g/mol
Exact Mass501.13
IUPAC Name3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(CNC(=O)C(C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C22H23F4N3O4S/c1-20(2,12-27-19(30)21(3,31)22(24,25)26)13-29(15-7-5-4-6-8-15)18-16-10-9-14(23)11-17(16)34(32,33)28-18/h4-11,31H,12-13H2,1-3H3,(H,27,30)
InChIKeyGAKQXDXJHZRVJC-UHFFFAOYSA-N
XLogP3.24
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide (CID 50908736) is 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide is CC(C)(CNC(=O)C(C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is GAKQXDXJHZRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O4S/c1-20(2,12-27-19(30)21(3,31)22(24,25)26)13-29(15-7-5-4-6-8-15)18-16-10-9-14(23)11-17(16)34(32,33)28-18/h4-11,31H,12-13H2,1-3H3,(H,27,30).
What are the key properties of 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide?
3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 501.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 50908736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).