2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid

C17H25F3N2O5S — CID 136575444

IUPAC2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
SMILESCOCC(C)(C)N1CCN(C(C(=O)O)c2ccsc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O3S.C2HF3O2/c1-15(2,11-20-3)17-7-5-16(6-8-17)13(14(18)19)12-4-9-21-10-12;3-2(4,5)1(6)7/h4,9-10,13H,5-8,11H2,1-3H3,(H,18,19);(H,6,7)
InChIKeyXURLFOXLOFIMHJ-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid

2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 136575444) has the molecular formula C17H25F3N2O5S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
PubChem CID136575444
Molecular FormulaC17H25F3N2O5S
Molecular Weight426.46 g/mol
Exact Mass426.14
IUPAC Name2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
SMILESCOCC(C)(C)N1CCN(C(C(=O)O)c2ccsc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O3S.C2HF3O2/c1-15(2,11-20-3)17-7-5-16(6-8-17)13(14(18)19)12-4-9-21-10-12;3-2(4,5)1(6)7/h4,9-10,13H,5-8,11H2,1-3H3,(H,18,19);(H,6,7)
InChIKeyXURLFOXLOFIMHJ-UHFFFAOYSA-N
XLogP2.55
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid (CID 136575444) is 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid is COCC(C)(C)N1CCN(C(C(=O)O)c2ccsc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XURLFOXLOFIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S.C2HF3O2/c1-15(2,11-20-3)17-7-5-16(6-8-17)13(14(18)19)12-4-9-21-10-12;3-2(4,5)1(6)7/h4,9-10,13H,5-8,11H2,1-3H3,(H,18,19);(H,6,7).
What are the key properties of 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid?
2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 426.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136575444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).