4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride

C22H30Cl2F3N3O — CID 86718579

IUPAC4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
SMILESCN1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1.Cl.Cl
InChIInChI=1S/C22H28F3N3O.2ClH/c1-21(2,3)17-11-16(14-28-9-7-27(4)8-10-28)20(29)18(12-17)15-5-6-19(26-13-15)22(23,24)25;;/h5-6,11-13,29H,7-10,14H2,1-4H3;2*1H
InChIKeyJHYLGFKCSHLJKT-UHFFFAOYSA-N
MW480.40 g/mol
LogP5.36
Rot. Bonds3

About 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride

4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride (PubChem CID 86718579) has the molecular formula C22H30Cl2F3N3O and a molecular weight of 480.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
PubChem CID86718579
Molecular FormulaC22H30Cl2F3N3O
Molecular Weight480.40 g/mol
Exact Mass479.17
IUPAC Name4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
SMILESCN1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1.Cl.Cl
InChIInChI=1S/C22H28F3N3O.2ClH/c1-21(2,3)17-11-16(14-28-9-7-27(4)8-10-28)20(29)18(12-17)15-5-6-19(26-13-15)22(23,24)25;;/h5-6,11-13,29H,7-10,14H2,1-4H3;2*1H
InChIKeyJHYLGFKCSHLJKT-UHFFFAOYSA-N
XLogP5.36
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The IUPAC name of 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride (CID 86718579) is 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The canonical SMILES for 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride is CN1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1.Cl.Cl.
What is the InChIKey of 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The InChIKey is JHYLGFKCSHLJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O.2ClH/c1-21(2,3)17-11-16(14-28-9-7-27(4)8-10-28)20(29)18(12-17)15-5-6-19(26-13-15)22(23,24)25;;/h5-6,11-13,29H,7-10,14H2,1-4H3;2*1H.
What are the key properties of 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride has a molecular weight of 480.40 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride is sourced from PubChem (CID 86718579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).