3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide

C21H20F3NO6S — CID 22010062

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide
SMILESCC(C)Oc1cccc2c1CS(=O)(=O)c1cc(NC(=O)C(C)(O)C(F)(F)F)ccc1C2=O
InChIInChI=1S/C21H20F3NO6S/c1-11(2)31-16-6-4-5-13-15(16)10-32(29,30)17-9-12(7-8-14(17)18(13)26)25-19(27)20(3,28)21(22,23)24/h4-9,11,28H,10H2,1-3H3,(H,25,27)
InChIKeyMKXSBHMSCHRWAI-UHFFFAOYSA-N
MW471.45 g/mol
LogP3.24
Rot. Bonds4

About 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide

3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide (PubChem CID 22010062) has the molecular formula C21H20F3NO6S and a molecular weight of 471.45 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide
PubChem CID22010062
Molecular FormulaC21H20F3NO6S
Molecular Weight471.45 g/mol
Exact Mass471.10
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide
SMILESCC(C)Oc1cccc2c1CS(=O)(=O)c1cc(NC(=O)C(C)(O)C(F)(F)F)ccc1C2=O
InChIInChI=1S/C21H20F3NO6S/c1-11(2)31-16-6-4-5-13-15(16)10-32(29,30)17-9-12(7-8-14(17)18(13)26)25-19(27)20(3,28)21(22,23)24/h4-9,11,28H,10H2,1-3H3,(H,25,27)
InChIKeyMKXSBHMSCHRWAI-UHFFFAOYSA-N
XLogP3.24
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-6H-benzo[c][1]benzothiepin-9-yl)propanamide
CID 22009991
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide
CID 19693096
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
CID 19693088
3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide
CID 22010012
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108969589
N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 151975443
N-(9,10-dioxoanthracen-2-yl)-2,3-dimethoxybenzamide
CID 7533072
2-amino-3,3,3-trifluoro-2-methyl-N-(4-propan-2-yloxyphenyl)propanamide
CID 79797421
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 4802665
N'-[(2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3938383

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide (CID 22010062) is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide is CC(C)Oc1cccc2c1CS(=O)(=O)c1cc(NC(=O)C(C)(O)C(F)(F)F)ccc1C2=O.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide?
The InChIKey is MKXSBHMSCHRWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO6S/c1-11(2)31-16-6-4-5-13-15(16)10-32(29,30)17-9-12(7-8-14(17)18(13)26)25-19(27)20(3,28)21(22,23)24/h4-9,11,28H,10H2,1-3H3,(H,25,27).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide?
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide has a molecular weight of 471.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide is sourced from PubChem (CID 22010062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).