oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

C24H29F3N2O7 — CID 17367245

IUPACoxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H27F3N2O3.C2H2O4/c1-28-19-12-16(13-20(29-2)21(19)30-3)14-26-8-10-27(11-9-26)15-17-6-4-5-7-18(17)22(23,24)25;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZPMNTEUXMXBKNI-UHFFFAOYSA-N
MW514.50 g/mol
LogP3.20
Rot. Bonds7

About oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (PubChem CID 17367245) has the molecular formula C24H29F3N2O7 and a molecular weight of 514.50 g/mol. Its IUPAC name is oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
PubChem CID17367245
Molecular FormulaC24H29F3N2O7
Molecular Weight514.50 g/mol
Exact Mass514.19
IUPAC Nameoxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H27F3N2O3.C2H2O4/c1-28-19-12-16(13-20(29-2)21(19)30-3)14-26-8-10-27(11-9-26)15-17-6-4-5-7-18(17)22(23,24)25;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZPMNTEUXMXBKNI-UHFFFAOYSA-N
XLogP3.20
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (CID 17367245) is oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is COc1cc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The InChIKey is ZPMNTEUXMXBKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3.C2H2O4/c1-28-19-12-16(13-20(29-2)21(19)30-3)14-26-8-10-27(11-9-26)15-17-6-4-5-7-18(17)22(23,24)25;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine has a molecular weight of 514.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[[2-(trifluoromethyl)phenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 17367245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).