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

C22H28F3N3O — CID 86718580

IUPAC4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCN1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1
InChIInChI=1S/C22H28F3N3O/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
InChIKeyYMSFSACGDPCNCW-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.52
Rot. Bonds3

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

4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 86718580) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID86718580
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCN1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1
InChIInChI=1S/C22H28F3N3O/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
InChIKeyYMSFSACGDPCNCW-UHFFFAOYSA-N
XLogP4.52
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.52
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?
The IUPAC name of 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 86718580) is 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CN1CCN(Cc2cc(C(C)(C)C)cc(-c3ccc(C(F)(F)F)nc3)c2O)CC1.
What is the InChIKey of 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is YMSFSACGDPCNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O/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.
What are the key properties of 4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
4-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 407.48 g/mol, XLogP of 4.52, 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 is sourced from PubChem (CID 86718580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).