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

C21H20FNO3 — CID 162688811

IUPAC4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCOCC1)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C21H20FNO3/c22-19-4-2-1-3-17(19)8-5-16-6-9-18(10-7-16)20(24)23-15-21(25)11-13-26-14-12-21/h1-4,6-7,9-10,25H,11-15H2,(H,23,24)
InChIKeyQCNDUJKIUPAYCK-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.50
Rot. Bonds3

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

4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide (PubChem CID 162688811) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
PubChem CID162688811
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCOCC1)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C21H20FNO3/c22-19-4-2-1-3-17(19)8-5-16-6-9-18(10-7-16)20(24)23-15-21(25)11-13-26-14-12-21/h1-4,6-7,9-10,25H,11-15H2,(H,23,24)
InChIKeyQCNDUJKIUPAYCK-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
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-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688678
N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152
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
[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167582354
2-fluoro-6-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 104919925
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
CID 167709251

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide?
The IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide (CID 162688811) is 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide is O=C(NCC1(O)CCOCC1)c1ccc(C#Cc2ccccc2F)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide?
The InChIKey is QCNDUJKIUPAYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-19-4-2-1-3-17(19)8-5-16-6-9-18(10-7-16)20(24)23-15-21(25)11-13-26-14-12-21/h1-4,6-7,9-10,25H,11-15H2,(H,23,24).
What are the key properties of 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide?
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide has a molecular weight of 353.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide is sourced from PubChem (CID 162688811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).