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

C21H29F3N2O4 — CID 90483952

IUPAC1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCC1CCC(N2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H27F3N2.C2H2O4/c1-15-6-8-17(9-7-15)24-12-10-23(11-13-24)14-16-4-2-3-5-18(16)19(20,21)22;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyURHSOVIYJDJBNE-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.56
Rot. Bonds3

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

1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 90483952) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID90483952
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCC1CCC(N2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H27F3N2.C2H2O4/c1-15-6-8-17(9-7-15)24-12-10-23(11-13-24)14-16-4-2-3-5-18(16)19(20,21)22;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyURHSOVIYJDJBNE-UHFFFAOYSA-N
XLogP3.56
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.56
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-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 23724275
1-(Propane-1-sulfonyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 653633
1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
1-[(2-Fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 16195106
oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
1-Benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 23724216
1-Benzhydryl-4-benzylpiperazine;oxalic acid
CID 23724260
1-Benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 23724282
(3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid
CID 71452679
1-Cycloheptyl-4-[2-(trifluoromethyl)benzyl]piperazine oxalate
CID 2879928

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 90483952) is 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is CC1CCC(N2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is URHSOVIYJDJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2.C2H2O4/c1-15-6-8-17(9-7-15)24-12-10-23(11-13-24)14-16-4-2-3-5-18(16)19(20,21)22;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 430.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 90483952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).