N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide

C26H24F3N3O2 — CID 123236293

IUPACN-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide
SMILESCCN(C)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc(O)c3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H24F3N3O2/c1-4-32(3)16-21-9-10-22(13-24(21)26(27,28)29)31-25(34)20-7-5-17(2)19(12-20)8-6-18-11-23(33)15-30-14-18/h5,7,9-15,33H,4,16H2,1-3H3,(H,31,34)
InChIKeyXYGRVCAEUURXTA-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.22
Rot. Bonds5

About N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide

N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide (PubChem CID 123236293) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide
PubChem CID123236293
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC NameN-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide
SMILESCCN(C)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc(O)c3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H24F3N3O2/c1-4-32(3)16-21-9-10-22(13-24(21)26(27,28)29)31-25(34)20-7-5-17(2)19(12-20)8-6-18-11-23(33)15-30-14-18/h5,7,9-15,33H,4,16H2,1-3H3,(H,31,34)
InChIKeyXYGRVCAEUURXTA-UHFFFAOYSA-N
XLogP5.22
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide 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 N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide (CID 123236293) is N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide is CCN(C)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc(O)c3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide?
The InChIKey is XYGRVCAEUURXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-4-32(3)16-21-9-10-22(13-24(21)26(27,28)29)31-25(34)20-7-5-17(2)19(12-20)8-6-18-11-23(33)15-30-14-18/h5,7,9-15,33H,4,16H2,1-3H3,(H,31,34).
What are the key properties of N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide?
N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide has a molecular weight of 467.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-4-methylbenzamide is sourced from PubChem (CID 123236293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).