2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol

C23H24F3N3O — CID 90152248

IUPAC2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCc1ccc(-c2cc(-c3ccc(C(F)(F)F)nc3)cc(CNC(C)(C)C)c2O)cn1
InChIInChI=1S/C23H24F3N3O/c1-14-5-6-16(12-27-14)19-10-17(9-18(21(19)30)13-29-22(2,3)4)15-7-8-20(28-11-15)23(24,25)26/h5-12,29-30H,13H2,1-4H3
InChIKeyRUHFELABJMOPEM-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.73
Rot. Bonds4

About 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol

2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 90152248) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID90152248
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCc1ccc(-c2cc(-c3ccc(C(F)(F)F)nc3)cc(CNC(C)(C)C)c2O)cn1
InChIInChI=1S/C23H24F3N3O/c1-14-5-6-16(12-27-14)19-10-17(9-18(21(19)30)13-29-22(2,3)4)15-7-8-20(28-11-15)23(24,25)26/h5-12,29-30H,13H2,1-4H3
InChIKeyRUHFELABJMOPEM-UHFFFAOYSA-N
XLogP5.73
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol 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 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 90152248) is 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol is Cc1ccc(-c2cc(-c3ccc(C(F)(F)F)nc3)cc(CNC(C)(C)C)c2O)cn1.
What is the InChIKey of 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is RUHFELABJMOPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-14-5-6-16(12-27-14)19-10-17(9-18(21(19)30)13-29-22(2,3)4)15-7-8-20(28-11-15)23(24,25)26/h5-12,29-30H,13H2,1-4H3.
What are the key properties of 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol?
2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 415.46 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90152248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).