4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid

C17H19F3N2O4S — CID 167969845

IUPAC4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)CNC(=O)CN1Cc1cc2c(O)cccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O2S.C2HF3O2/c1-15(2)9-16-14(19)8-17(15)7-10-6-11-12(18)4-3-5-13(11)20-10;3-2(4,5)1(6)7/h3-6,18H,7-9H2,1-2H3,(H,16,19);(H,6,7)
InChIKeyDXSBAOBZDVQJFA-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.95
Rot. Bonds2

About 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid

4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 167969845) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID167969845
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)CNC(=O)CN1Cc1cc2c(O)cccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O2S.C2HF3O2/c1-15(2)9-16-14(19)8-17(15)7-10-6-11-12(18)4-3-5-13(11)20-10;3-2(4,5)1(6)7/h3-6,18H,7-9H2,1-2H3,(H,16,19);(H,6,7)
InChIKeyDXSBAOBZDVQJFA-UHFFFAOYSA-N
XLogP2.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid (CID 167969845) is 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid is CC1(C)CNC(=O)CN1Cc1cc2c(O)cccc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is DXSBAOBZDVQJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S.C2HF3O2/c1-15(2)9-16-14(19)8-17(15)7-10-6-11-12(18)4-3-5-13(11)20-10;3-2(4,5)1(6)7/h3-6,18H,7-9H2,1-2H3,(H,16,19);(H,6,7).
What are the key properties of 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid?
4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-1-benzothiophen-2-yl)methyl]-5,5-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167969845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).