5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

C23H22FN3O2 — CID 661297

IUPAC5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H22FN3O2/c24-19-6-8-20(9-7-19)28-16-22-26-21(15-25)23(29-22)27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-9,18H,10-14,16H2
InChIKeyZRBLLKXCOVYKOV-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.72
Rot. Bonds6

About 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 661297) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID661297
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H22FN3O2/c24-19-6-8-20(9-7-19)28-16-22-26-21(15-25)23(29-22)27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-9,18H,10-14,16H2
InChIKeyZRBLLKXCOVYKOV-UHFFFAOYSA-N
XLogP4.72
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 661297) is 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is ZRBLLKXCOVYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-19-6-8-20(9-7-19)28-16-22-26-21(15-25)23(29-22)27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-9,18H,10-14,16H2.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 391.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).