1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

C22H25F3N2O5 — CID 24747130

IUPAC1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2O.C2H2O4/c1-26-19-8-4-17(5-9-19)15-25-12-10-24(11-13-25)14-16-2-6-18(7-3-16)20(21,22)23;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyIOAGCRDCXKVNOK-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.19
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 24747130) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID24747130
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2O.C2H2O4/c1-26-19-8-4-17(5-9-19)15-25-12-10-24(11-13-25)14-16-2-6-18(7-3-16)20(21,22)23;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyIOAGCRDCXKVNOK-UHFFFAOYSA-N
XLogP3.19
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.19
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 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 24747130) is 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is IOAGCRDCXKVNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O.C2H2O4/c1-26-19-8-4-17(5-9-19)15-25-12-10-24(11-13-25)14-16-2-6-18(7-3-16)20(21,22)23;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 454.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 24747130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).