1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

C19H25F3N2O4 — CID 17366787

IUPAC1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(C2CCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H23F3N2.C2H2O4/c18-17(19,20)16-8-4-1-5-14(16)13-21-9-11-22(12-10-21)15-6-2-3-7-15;3-1(4)2(5)6/h1,4-5,8,15H,2-3,6-7,9-13H2;(H,3,4)(H,5,6)
InChIKeyWBUPITNTXQHYOP-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.92
Rot. Bonds3

About 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 17366787) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID17366787
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(C2CCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H23F3N2.C2H2O4/c18-17(19,20)16-8-4-1-5-14(16)13-21-9-11-22(12-10-21)15-6-2-3-7-15;3-1(4)2(5)6/h1,4-5,8,15H,2-3,6-7,9-13H2;(H,3,4)(H,5,6)
InChIKeyWBUPITNTXQHYOP-UHFFFAOYSA-N
XLogP2.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 17366787) is 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is FC(F)(F)c1ccccc1CN1CCN(C2CCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is WBUPITNTXQHYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2.C2H2O4/c18-17(19,20)16-8-4-1-5-14(16)13-21-9-11-22(12-10-21)15-6-2-3-7-15;3-1(4)2(5)6/h1,4-5,8,15H,2-3,6-7,9-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 402.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).