4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide

C21H19F2NO2 — CID 162688623

IUPAC4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCO1)c1ccc(C#Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C21H19F2NO2/c22-18-11-10-16(20(23)13-18)7-4-15-5-8-17(9-6-15)21(25)24-14-19-3-1-2-12-26-19/h5-6,8-11,13,19H,1-3,12,14H2,(H,24,25)
InChIKeyWOGZXYOJNQCBNN-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.66
Rot. Bonds3

About 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide

4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide (PubChem CID 162688623) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide
PubChem CID162688623
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Name4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCO1)c1ccc(C#Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C21H19F2NO2/c22-18-11-10-16(20(23)13-18)7-4-15-5-8-17(9-6-15)21(25)24-14-19-3-1-2-12-26-19/h5-6,8-11,13,19H,1-3,12,14H2,(H,24,25)
InChIKeyWOGZXYOJNQCBNN-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine
CID 167586430
4-amino-3-fluoro-N-(oxan-2-ylmethyl)benzamide
CID 55103122
4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
CID 60817167
3,5-difluoro-4-(methylamino)-N-(oxan-2-ylmethyl)benzamide
CID 63185334
5-fluoro-2-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95155012
4-(aminomethyl)-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 119300314
2-(2,4-difluoroanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252478
2-fluoro-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
CID 55014520
trifluoro-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]boranuide
CID 99738286
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
3,5-difluoro-4-(methylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 55160007

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide?
The IUPAC name of 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide (CID 162688623) is 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide is O=C(NCC1CCCCO1)c1ccc(C#Cc2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide?
The InChIKey is WOGZXYOJNQCBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO2/c22-18-11-10-16(20(23)13-18)7-4-15-5-8-17(9-6-15)21(25)24-14-19-3-1-2-12-26-19/h5-6,8-11,13,19H,1-3,12,14H2,(H,24,25).
What are the key properties of 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide?
4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide has a molecular weight of 355.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide is sourced from PubChem (CID 162688623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).