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

C21H21F4N3O3S — CID 52946270

IUPAC3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide
SMILESCC(C)(CNC(=O)CC(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C21H21F4N3O3S/c1-20(2,12-26-18(29)11-21(23,24)25)13-28(15-6-4-3-5-7-15)19-16-9-8-14(22)10-17(16)32(30,31)27-19/h3-10H,11-13H2,1-2H3,(H,26,29)
InChIKeyMMCFFZBMJHBWGM-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.88
Rot. Bonds6

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

3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide (PubChem CID 52946270) has the molecular formula C21H21F4N3O3S and a molecular weight of 471.48 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]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide
PubChem CID52946270
Molecular FormulaC21H21F4N3O3S
Molecular Weight471.48 g/mol
Exact Mass471.12
IUPAC Name3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide
SMILESCC(C)(CNC(=O)CC(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C21H21F4N3O3S/c1-20(2,12-26-18(29)11-21(23,24)25)13-28(15-6-4-3-5-7-15)19-16-9-8-14(22)10-17(16)32(30,31)27-19/h3-10H,11-13H2,1-2H3,(H,26,29)
InChIKeyMMCFFZBMJHBWGM-UHFFFAOYSA-N
XLogP3.88
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]propanamide?
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]propanamide (CID 52946270) is 3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide.
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]propanamide?
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]propanamide is CC(C)(CNC(=O)CC(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]propanamide?
The InChIKey is MMCFFZBMJHBWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O3S/c1-20(2,12-26-18(29)11-21(23,24)25)13-28(15-6-4-3-5-7-15)19-16-9-8-14(22)10-17(16)32(30,31)27-19/h3-10H,11-13H2,1-2H3,(H,26,29).
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]propanamide?
3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide has a molecular weight of 471.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]propanamide is sourced from PubChem (CID 52946270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).