4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide

C25H28FNO2 — CID 167647348

IUPAC4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide
SMILESCC(C)CC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1
InChIInChI=1S/C25H28FNO2/c1-19(2)17-25(13-15-29-16-14-25)18-27-24(28)22-11-8-20(9-12-22)7-10-21-5-3-4-6-23(21)26/h3-6,8-9,11-12,19H,13-18H2,1-2H3,(H,27,28)
InChIKeyQBMATNFEZNATHT-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.80
Rot. Bonds5

About 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide

4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide (PubChem CID 167647348) has the molecular formula C25H28FNO2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide
PubChem CID167647348
Molecular FormulaC25H28FNO2
Molecular Weight393.50 g/mol
Exact Mass393.21
IUPAC Name4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide
SMILESCC(C)CC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1
InChIInChI=1S/C25H28FNO2/c1-19(2)17-25(13-15-29-16-14-25)18-27-24(28)22-11-8-20(9-12-22)7-10-21-5-3-4-6-23(21)26/h3-6,8-9,11-12,19H,13-18H2,1-2H3,(H,27,28)
InChIKeyQBMATNFEZNATHT-UHFFFAOYSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]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-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
CID 167707210
N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688729
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide
CID 167684642
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688678
[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167582354
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
CID 167709251
4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide
CID 166960801
methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]oxane-4-carboxylate
CID 71580697
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
CID 167587417
(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167675114

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide (CID 167647348) is 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide is CC(C)CC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide?
The InChIKey is QBMATNFEZNATHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO2/c1-19(2)17-25(13-15-29-16-14-25)18-27-24(28)22-11-8-20(9-12-22)7-10-21-5-3-4-6-23(21)26/h3-6,8-9,11-12,19H,13-18H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide?
4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide has a molecular weight of 393.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 167647348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).