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

C21H22ClF3N2O4 — CID 126476503

IUPAC1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClF3N2.C2H2O4/c20-17-7-5-15(6-8-17)13-24-9-11-25(12-10-24)14-16-3-1-2-4-18(16)19(21,22)23;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyHPWVYCSPSLSUQJ-UHFFFAOYSA-N
MW458.86 g/mol
LogP3.83
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 126476503) has the molecular formula C21H22ClF3N2O4 and a molecular weight of 458.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID126476503
Molecular FormulaC21H22ClF3N2O4
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClF3N2.C2H2O4/c20-17-7-5-15(6-8-17)13-24-9-11-25(12-10-24)14-16-3-1-2-4-18(16)19(21,22)23;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyHPWVYCSPSLSUQJ-UHFFFAOYSA-N
XLogP3.83
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17369798
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
1-(1-benzylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 22247923
1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 2171509

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 126476503) is 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is FC(F)(F)c1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is HPWVYCSPSLSUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2.C2H2O4/c20-17-7-5-15(6-8-17)13-24-9-11-25(12-10-24)14-16-3-1-2-4-18(16)19(21,22)23;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 458.86 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 126476503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).