oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C20H21F3N2O5S — CID 71780779

IUPACoxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C18H19F3N2OS.C2H2O4/c19-18(20,21)15-4-1-3-14(11-15)12-22-6-8-23(9-7-22)13-16(24)17-5-2-10-25-17;3-1(4)2(5)6/h1-5,10-11H,6-9,12-13H2;(H,3,4)(H,5,6)
InChIKeyPPKGQGVUCDEPRU-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.92
Rot. Bonds5

About oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 71780779) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameoxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID71780779
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Nameoxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C18H19F3N2OS.C2H2O4/c19-18(20,21)15-4-1-3-14(11-15)12-22-6-8-23(9-7-22)13-16(24)17-5-2-10-25-17;3-1(4)2(5)6/h1-5,10-11H,6-9,12-13H2;(H,3,4)(H,5,6)
InChIKeyPPKGQGVUCDEPRU-UHFFFAOYSA-N
XLogP2.92
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 71780779) is oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is O=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccs1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is PPKGQGVUCDEPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2OS.C2H2O4/c19-18(20,21)15-4-1-3-14(11-15)12-22-6-8-23(9-7-22)13-16(24)17-5-2-10-25-17;3-1(4)2(5)6/h1-5,10-11H,6-9,12-13H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 458.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-thiophen-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71780779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).