1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride

C24H30ClF3N2O2 — CID 159041313

IUPAC1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride
SMILESCC(C)c1ccc(CC(=O)C2(N)CCN(Cc3ccccc3OC(F)(F)F)CC2)cc1.Cl
InChIInChI=1S/C24H29F3N2O2.ClH/c1-17(2)19-9-7-18(8-10-19)15-22(30)23(28)11-13-29(14-12-23)16-20-5-3-4-6-21(20)31-24(25,26)27;/h3-10,17H,11-16,28H2,1-2H3;1H
InChIKeyATHGIIRPDZHIFS-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.24
Rot. Bonds7

About 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride

1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride (PubChem CID 159041313) has the molecular formula C24H30ClF3N2O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride
PubChem CID159041313
Molecular FormulaC24H30ClF3N2O2
Molecular Weight470.96 g/mol
Exact Mass470.19
IUPAC Name1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride
SMILESCC(C)c1ccc(CC(=O)C2(N)CCN(Cc3ccccc3OC(F)(F)F)CC2)cc1.Cl
InChIInChI=1S/C24H29F3N2O2.ClH/c1-17(2)19-9-7-18(8-10-19)15-22(30)23(28)11-13-29(14-12-23)16-20-5-3-4-6-21(20)31-24(25,26)27;/h3-10,17H,11-16,28H2,1-2H3;1H
InChIKeyATHGIIRPDZHIFS-UHFFFAOYSA-N
XLogP5.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride (CID 159041313) is 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride is CC(C)c1ccc(CC(=O)C2(N)CCN(Cc3ccccc3OC(F)(F)F)CC2)cc1.Cl.
What is the InChIKey of 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride?
The InChIKey is ATHGIIRPDZHIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2.ClH/c1-17(2)19-9-7-18(8-10-19)15-22(30)23(28)11-13-29(14-12-23)16-20-5-3-4-6-21(20)31-24(25,26)27;/h3-10,17H,11-16,28H2,1-2H3;1H.
What are the key properties of 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride?
1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride has a molecular weight of 470.96 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride is sourced from PubChem (CID 159041313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).