3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one

C23H23FN6O2 — CID 53121468

IUPAC3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCn1nnc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21)N1CCCCC1
InChIInChI=1S/C23H23FN6O2/c24-18-7-4-16(5-8-18)14-21-25-23(27-32-21)17-6-9-20-19(15-17)26-28-30(20)13-10-22(31)29-11-2-1-3-12-29/h4-9,15H,1-3,10-14H2
InChIKeyUCXIUNYLNZIERY-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.61
Rot. Bonds6

About 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one

3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 53121468) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID53121468
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCn1nnc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21)N1CCCCC1
InChIInChI=1S/C23H23FN6O2/c24-18-7-4-16(5-8-18)14-21-25-23(27-32-21)17-6-9-20-19(15-17)26-28-30(20)13-10-22(31)29-11-2-1-3-12-29/h4-9,15H,1-3,10-14H2
InChIKeyUCXIUNYLNZIERY-UHFFFAOYSA-N
XLogP3.61
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031728
3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53121404
2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
CID 53179946
1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
CID 53121445
3-[5-[5-[2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 71843361
1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
CID 71843352
3-[5-[5-[2-(furan-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71843364
1-(4-methylphenyl)-4-[3-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 53121393
3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121516
3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121512
5-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769641
3-(1-cyclopentylbenzotriazol-5-yl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 53095374

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one (CID 53121468) is 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one is O=C(CCn1nnc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21)N1CCCCC1.
What is the InChIKey of 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is UCXIUNYLNZIERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c24-18-7-4-16(5-8-18)14-21-25-23(27-32-21)17-6-9-20-19(15-17)26-28-30(20)13-10-22(31)29-11-2-1-3-12-29/h4-9,15H,1-3,10-14H2.
What are the key properties of 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one?
3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 434.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 53121468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).