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

C21H25F3N2O — CID 86718585

IUPAC4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C21H25F3N2O/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
InChIKeyRKTWCKOJTMZMKQ-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.37
Rot. Bonds3

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

4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 86718585) has the molecular formula C21H25F3N2O and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID86718585
Molecular FormulaC21H25F3N2O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C21H25F3N2O/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
InChIKeyRKTWCKOJTMZMKQ-UHFFFAOYSA-N
XLogP5.37
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.37
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-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 86718585) is 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(C)(C)c1cc(CN2CCCC2)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is RKTWCKOJTMZMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O/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.
What are the key properties of 4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 378.44 g/mol, XLogP of 5.37, 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 is sourced from PubChem (CID 86718585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).