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

C19H19F3N2O5S — CID 17366379

IUPACoxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N2OS.C2H2O4/c18-17(19,20)14-5-2-1-4-13(14)12-21-7-9-22(10-8-21)16(23)15-6-3-11-24-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)
InChIKeyIFZSJBRLCXSEIB-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.88
Rot. Bonds3

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

oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 17366379) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID17366379
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Nameoxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N2OS.C2H2O4/c18-17(19,20)14-5-2-1-4-13(14)12-21-7-9-22(10-8-21)16(23)15-6-3-11-24-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)
InChIKeyIFZSJBRLCXSEIB-UHFFFAOYSA-N
XLogP2.88
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 17366379) is oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is IFZSJBRLCXSEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2OS.C2H2O4/c18-17(19,20)14-5-2-1-4-13(14)12-21-7-9-22(10-8-21)16(23)15-6-3-11-24-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 444.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17366379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).