1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride

C23H29ClF3N3O2 — CID 86718586

IUPAC1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1.Cl
InChIInChI=1S/C23H28F3N3O2.ClH/c1-15(30)29-9-7-28(8-10-29)14-17-11-18(22(2,3)4)12-19(21(17)31)16-5-6-20(27-13-16)23(24,25)26;/h5-6,11-13,31H,7-10,14H2,1-4H3;1H
InChIKeyYLEXBZODPIIHAJ-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.86
Rot. Bonds3

About 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride

1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 86718586) has the molecular formula C23H29ClF3N3O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID86718586
Molecular FormulaC23H29ClF3N3O2
Molecular Weight471.95 g/mol
Exact Mass471.19
IUPAC Name1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1.Cl
InChIInChI=1S/C23H28F3N3O2.ClH/c1-15(30)29-9-7-28(8-10-29)14-17-11-18(22(2,3)4)12-19(21(17)31)16-5-6-20(27-13-16)23(24,25)26;/h5-6,11-13,31H,7-10,14H2,1-4H3;1H
InChIKeyYLEXBZODPIIHAJ-UHFFFAOYSA-N
XLogP4.86
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride (CID 86718586) is 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride is CC(=O)N1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1.Cl.
What is the InChIKey of 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is YLEXBZODPIIHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2.ClH/c1-15(30)29-9-7-28(8-10-29)14-17-11-18(22(2,3)4)12-19(21(17)31)16-5-6-20(27-13-16)23(24,25)26;/h5-6,11-13,31H,7-10,14H2,1-4H3;1H.
What are the key properties of 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 471.95 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 86718586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).