N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide

C23H22FN3O2 — CID 50828875

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C23H22FN3O2/c24-20-12-10-17(11-13-20)21-26-23(29-27-21)19-8-6-18(7-9-19)22(28)25-15-14-16-4-2-1-3-5-16/h4,6-13H,1-3,5,14-15H2,(H,25,28)
InChIKeyRCEGJRAEGSGCTA-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.16
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 50828875) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID50828875
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C23H22FN3O2/c24-20-12-10-17(11-13-20)21-26-23(29-27-21)19-8-6-18(7-9-19)22(28)25-15-14-16-4-2-1-3-5-16/h4,6-13H,1-3,5,14-15H2,(H,25,28)
InChIKeyRCEGJRAEGSGCTA-UHFFFAOYSA-N
XLogP5.16
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 25238154
4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-methylthiophen-2-yl)ethyl]benzamide
CID 50828790
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
N-[2-(cyclohexen-1-yl)ethyl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762171
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 53196932
N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24540008
3-(4-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083881
N-[2-(cyclohexen-1-yl)ethyl]-4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzamide
CID 20916665
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83289765
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 20917007

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide (CID 50828875) is N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide is O=C(NCCC1=CCCCC1)c1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is RCEGJRAEGSGCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-20-12-10-17(11-13-20)21-26-23(29-27-21)19-8-6-18(7-9-19)22(28)25-15-14-16-4-2-1-3-5-16/h4,6-13H,1-3,5,14-15H2,(H,25,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 391.45 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 50828875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).