2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole

C29H37FN3O2+ — CID 143736551

IUPAC2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
SMILESCCC1CC[NH+](Cc2nnc(C(c3ccccc3)C3CCCCC3)o2)CC1Oc1cccc(F)c1
InChIInChI=1S/C29H36FN3O2/c1-2-21-16-17-33(19-26(21)34-25-15-9-14-24(30)18-25)20-27-31-32-29(35-27)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,9-11,14-15,18,21,23,26,28H,2,4,7-8,12-13,16-17,19-20H2,1H3/p+1
InChIKeyVJJYXHQRLPTNKB-UHFFFAOYSA-O
MW478.63 g/mol
LogP5.18
Rot. Bonds8

About 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole

2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 143736551) has the molecular formula C29H37FN3O2+ and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID143736551
Molecular FormulaC29H37FN3O2+
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
SMILESCCC1CC[NH+](Cc2nnc(C(c3ccccc3)C3CCCCC3)o2)CC1Oc1cccc(F)c1
InChIInChI=1S/C29H36FN3O2/c1-2-21-16-17-33(19-26(21)34-25-15-9-14-24(30)18-25)20-27-31-32-29(35-27)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,9-11,14-15,18,21,23,26,28H,2,4,7-8,12-13,16-17,19-20H2,1H3/p+1
InChIKeyVJJYXHQRLPTNKB-UHFFFAOYSA-O
XLogP5.18
TPSA52.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole (CID 143736551) is 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole is CCC1CC[NH+](Cc2nnc(C(c3ccccc3)C3CCCCC3)o2)CC1Oc1cccc(F)c1.
What is the InChIKey of 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is VJJYXHQRLPTNKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36FN3O2/c1-2-21-16-17-33(19-26(21)34-25-15-9-14-24(30)18-25)20-27-31-32-29(35-27)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,9-11,14-15,18,21,23,26,28H,2,4,7-8,12-13,16-17,19-20H2,1H3/p+1.
What are the key properties of 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 478.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(phenyl)methyl]-5-[[4-ethyl-3-(3-fluorophenoxy)piperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 143736551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).