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

C21H26F3N3O — CID 90154079

IUPAC4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)c1cc(CN2CCNCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C21H26F3N3O/c1-20(2,3)16-10-15(13-27-8-6-25-7-9-27)19(28)17(11-16)14-4-5-18(26-12-14)21(22,23)24/h4-5,10-12,25,28H,6-9,13H2,1-3H3
InChIKeyKTUQIHBVCMNVAA-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.18
Rot. Bonds3

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

4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 90154079) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID90154079
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)c1cc(CN2CCNCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C21H26F3N3O/c1-20(2,3)16-10-15(13-27-8-6-25-7-9-27)19(28)17(11-16)14-4-5-18(26-12-14)21(22,23)24/h4-5,10-12,25,28H,6-9,13H2,1-3H3
InChIKeyKTUQIHBVCMNVAA-UHFFFAOYSA-N
XLogP4.18
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 90154079) is 4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(C)(C)c1cc(CN2CCNCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is KTUQIHBVCMNVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-20(2,3)16-10-15(13-27-8-6-25-7-9-27)19(28)17(11-16)14-4-5-18(26-12-14)21(22,23)24/h4-5,10-12,25,28H,6-9,13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 393.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(piperazin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90154079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).