[3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate

C25H29FN4O3 — CID 67084285

IUPAC[3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate
SMILESCCc1ccc(C2CC(c3nc(-c4ccc(F)cc4)no3)CN(OC(=O)N(C)CC)C2)cc1
InChIInChI=1S/C25H29FN4O3/c1-4-17-6-8-18(9-7-17)20-14-21(16-30(15-20)33-25(31)29(3)5-2)24-27-23(28-32-24)19-10-12-22(26)13-11-19/h6-13,20-21H,4-5,14-16H2,1-3H3
InChIKeyKMQBMRHENIKIDK-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.01
Rot. Bonds6

About [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate

[3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate (PubChem CID 67084285) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate
PubChem CID67084285
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name[3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate
SMILESCCc1ccc(C2CC(c3nc(-c4ccc(F)cc4)no3)CN(OC(=O)N(C)CC)C2)cc1
InChIInChI=1S/C25H29FN4O3/c1-4-17-6-8-18(9-7-17)20-14-21(16-30(15-20)33-25(31)29(3)5-2)24-27-23(28-32-24)19-10-12-22(26)13-11-19/h6-13,20-21H,4-5,14-16H2,1-3H3
InChIKeyKMQBMRHENIKIDK-UHFFFAOYSA-N
XLogP5.01
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate (CID 67084285) is [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate is CCc1ccc(C2CC(c3nc(-c4ccc(F)cc4)no3)CN(OC(=O)N(C)CC)C2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate?
The InChIKey is KMQBMRHENIKIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-4-17-6-8-18(9-7-17)20-14-21(16-30(15-20)33-25(31)29(3)5-2)24-27-23(28-32-24)19-10-12-22(26)13-11-19/h6-13,20-21H,4-5,14-16H2,1-3H3.
What are the key properties of [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate?
[3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate has a molecular weight of 452.53 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 67084285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).