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

C21H26ClF3N2O — CID 86718584

IUPAC4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.Cl
InChIInChI=1S/C21H25F3N2O.ClH/c1-20(2,3)16-10-15(13-26-8-4-5-9-26)19(27)17(11-16)14-6-7-18(25-12-14)21(22,23)24;/h6-7,10-12,27H,4-5,8-9,13H2,1-3H3;1H
InChIKeyKLBWWJCKAOIQJM-UHFFFAOYSA-N
MW414.90 g/mol
LogP5.79
Rot. Bonds3

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

4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride (PubChem CID 86718584) has the molecular formula C21H26ClF3N2O and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
PubChem CID86718584
Molecular FormulaC21H26ClF3N2O
Molecular Weight414.90 g/mol
Exact Mass414.17
IUPAC Name4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.Cl
InChIInChI=1S/C21H25F3N2O.ClH/c1-20(2,3)16-10-15(13-26-8-4-5-9-26)19(27)17(11-16)14-6-7-18(25-12-14)21(22,23)24;/h6-7,10-12,27H,4-5,8-9,13H2,1-3H3;1H
InChIKeyKLBWWJCKAOIQJM-UHFFFAOYSA-N
XLogP5.79
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;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 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The IUPAC name of 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride (CID 86718584) is 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride is CC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.Cl.
What is the InChIKey of 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The InChIKey is KLBWWJCKAOIQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O.ClH/c1-20(2,3)16-10-15(13-26-8-4-5-9-26)19(27)17(11-16)14-6-7-18(25-12-14)21(22,23)24;/h6-7,10-12,27H,4-5,8-9,13H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride has a molecular weight of 414.90 g/mol, XLogP of 5.79, 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-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride is sourced from PubChem (CID 86718584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).