4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid

C20H25F3N6O4S — CID 154888724

IUPAC4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CN(Cc2cn(C3CCN(C(=O)Cc4ccsc4)CC3)nn2)CCN1
InChIInChI=1S/C18H24N6O2S.C2HF3O2/c25-17-12-22(7-4-19-17)10-15-11-24(21-20-15)16-1-5-23(6-2-16)18(26)9-14-3-8-27-13-14;3-2(4,5)1(6)7/h3,8,11,13,16H,1-2,4-7,9-10,12H2,(H,19,25);(H,6,7)
InChIKeyOUWKUBISZWDWNI-UHFFFAOYSA-N
MW502.52 g/mol
LogP1.31
Rot. Bonds5

About 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid

4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154888724) has the molecular formula C20H25F3N6O4S and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID154888724
Molecular FormulaC20H25F3N6O4S
Molecular Weight502.52 g/mol
Exact Mass502.16
IUPAC Name4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CN(Cc2cn(C3CCN(C(=O)Cc4ccsc4)CC3)nn2)CCN1
InChIInChI=1S/C18H24N6O2S.C2HF3O2/c25-17-12-22(7-4-19-17)10-15-11-24(21-20-15)16-1-5-23(6-2-16)18(26)9-14-3-8-27-13-14;3-2(4,5)1(6)7/h3,8,11,13,16H,1-2,4-7,9-10,12H2,(H,19,25);(H,6,7)
InChIKeyOUWKUBISZWDWNI-UHFFFAOYSA-N
XLogP1.31
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid (CID 154888724) is 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CN(Cc2cn(C3CCN(C(=O)Cc4ccsc4)CC3)nn2)CCN1.
What is the InChIKey of 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OUWKUBISZWDWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S.C2HF3O2/c25-17-12-22(7-4-19-17)10-15-11-24(21-20-15)16-1-5-23(6-2-16)18(26)9-14-3-8-27-13-14;3-2(4,5)1(6)7/h3,8,11,13,16H,1-2,4-7,9-10,12H2,(H,19,25);(H,6,7).
What are the key properties of 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 502.52 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).