ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate

C22H25F3N4O7 — CID 67084287

IUPACethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
SMILESCCOC(=O)Oc1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C22H25F3N4O7/c1-2-33-21(31)34-19-26-18(36-27-19)16-11-15(14-3-5-17(6-4-14)35-22(23,24)25)12-29(13-16)20(30)28-7-9-32-10-8-28/h3-6,15-16H,2,7-13H2,1H3
InChIKeySSLPUOKZLXJUES-UHFFFAOYSA-N
MW514.46 g/mol
LogP3.53
Rot. Bonds5

About ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate

ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate (PubChem CID 67084287) has the molecular formula C22H25F3N4O7 and a molecular weight of 514.46 g/mol. Its IUPAC name is ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate.

Molecular Properties

Compound Nameethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
PubChem CID67084287
Molecular FormulaC22H25F3N4O7
Molecular Weight514.46 g/mol
Exact Mass514.17
IUPAC Nameethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
SMILESCCOC(=O)Oc1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C22H25F3N4O7/c1-2-33-21(31)34-19-26-18(36-27-19)16-11-15(14-3-5-17(6-4-14)35-22(23,24)25)12-29(13-16)20(30)28-7-9-32-10-8-28/h3-6,15-16H,2,7-13H2,1H3
InChIKeySSLPUOKZLXJUES-UHFFFAOYSA-N
XLogP3.53
TPSA116.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate?
The IUPAC name of ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate (CID 67084287) is ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate.
What is the SMILES notation for ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate?
The canonical SMILES for ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate is CCOC(=O)Oc1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n1.
What is the InChIKey of ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate?
The InChIKey is SSLPUOKZLXJUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O7/c1-2-33-21(31)34-19-26-18(36-27-19)16-11-15(14-3-5-17(6-4-14)35-22(23,24)25)12-29(13-16)20(30)28-7-9-32-10-8-28/h3-6,15-16H,2,7-13H2,1H3.
What are the key properties of ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate?
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate has a molecular weight of 514.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate is sourced from PubChem (CID 67084287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).