4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride

C22H28ClF3N2O — CID 86718582

IUPAC4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(CN2CCCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.Cl
InChIInChI=1S/C22H27F3N2O.ClH/c1-21(2,3)17-11-16(14-27-9-5-4-6-10-27)20(28)18(12-17)15-7-8-19(26-13-15)22(23,24)25;/h7-8,11-13,28H,4-6,9-10,14H2,1-3H3;1H
InChIKeyIJLNWGRJIQBJRY-UHFFFAOYSA-N
MW428.93 g/mol
LogP6.18
Rot. Bonds3

About 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride

4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride (PubChem CID 86718582) has the molecular formula C22H28ClF3N2O and a molecular weight of 428.93 g/mol. Its IUPAC name is 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
PubChem CID86718582
Molecular FormulaC22H28ClF3N2O
Molecular Weight428.93 g/mol
Exact Mass428.18
IUPAC Name4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(CN2CCCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.Cl
InChIInChI=1S/C22H27F3N2O.ClH/c1-21(2,3)17-11-16(14-27-9-5-4-6-10-27)20(28)18(12-17)15-7-8-19(26-13-15)22(23,24)25;/h7-8,11-13,28H,4-6,9-10,14H2,1-3H3;1H
InChIKeyIJLNWGRJIQBJRY-UHFFFAOYSA-N
XLogP6.18
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.93
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The IUPAC name of 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride (CID 86718582) is 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride is CC(C)(C)c1cc(CN2CCCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.Cl.
What is the InChIKey of 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The InChIKey is IJLNWGRJIQBJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O.ClH/c1-21(2,3)17-11-16(14-27-9-5-4-6-10-27)20(28)18(12-17)15-7-8-19(26-13-15)22(23,24)25;/h7-8,11-13,28H,4-6,9-10,14H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride has a molecular weight of 428.93 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride is sourced from PubChem (CID 86718582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).