4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide

C21H21F2NO2 — CID 166960801

IUPAC4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide
SMILESO=C(NCC1(F)CCOCC1)c1ccc(C#CC2=CCCC=C2F)cc1
InChIInChI=1S/C21H21F2NO2/c22-19-4-2-1-3-17(19)8-5-16-6-9-18(10-7-16)20(25)24-15-21(23)11-13-26-14-12-21/h3-4,6-7,9-10H,1-2,11-15H2,(H,24,25)
InChIKeyCZAZYAWZRWMBHY-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.86
Rot. Bonds3

About 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide

4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide (PubChem CID 166960801) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide
PubChem CID166960801
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide
SMILESO=C(NCC1(F)CCOCC1)c1ccc(C#CC2=CCCC=C2F)cc1
InChIInChI=1S/C21H21F2NO2/c22-19-4-2-1-3-17(19)8-5-16-6-9-18(10-7-16)20(25)24-15-21(23)11-13-26-14-12-21/h3-4,6-7,9-10H,1-2,11-15H2,(H,24,25)
InChIKeyCZAZYAWZRWMBHY-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
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-(2-methylpropyl)oxan-4-yl]methyl]benzamide
CID 167647348
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-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113338032
4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide
CID 166960806
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
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039692
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568
N-[[1-(cyclopropylamino)cyclopentyl]methyl]-4-[2-(3,4-difluorophenyl)ethynyl]benzamide
CID 162688806
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide?
The IUPAC name of 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide (CID 166960801) is 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide?
The canonical SMILES for 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide is O=C(NCC1(F)CCOCC1)c1ccc(C#CC2=CCCC=C2F)cc1.
What is the InChIKey of 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide?
The InChIKey is CZAZYAWZRWMBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c22-19-4-2-1-3-17(19)8-5-16-6-9-18(10-7-16)20(25)24-15-21(23)11-13-26-14-12-21/h3-4,6-7,9-10H,1-2,11-15H2,(H,24,25).
What are the key properties of 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide?
4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide has a molecular weight of 357.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide is sourced from PubChem (CID 166960801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).