ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate

C18H20F3N3O4 — CID 28734125

IUPACethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H20F3N3O4/c1-2-27-16(25)9-14-11-26-8-7-24(14)10-15-22-17(23-28-15)12-3-5-13(6-4-12)18(19,20)21/h3-6,14H,2,7-11H2,1H3/t14-/m0/s1
InChIKeyKAQJBIQDFCBFEU-AWEZNQCLSA-N
MW399.37 g/mol
LogP2.91
Rot. Bonds6

About ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate

ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate (PubChem CID 28734125) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate
PubChem CID28734125
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Nameethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H20F3N3O4/c1-2-27-16(25)9-14-11-26-8-7-24(14)10-15-22-17(23-28-15)12-3-5-13(6-4-12)18(19,20)21/h3-6,14H,2,7-11H2,1H3/t14-/m0/s1
InChIKeyKAQJBIQDFCBFEU-AWEZNQCLSA-N
XLogP2.91
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate with MolForge

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Related Compounds

2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-morpholin-4-ylethanone
CID 134033852
3,3-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 55987247
ethyl 2-[(2R)-1-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]acetate
CID 42565131
5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25469306
2-methyl-N-[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]propanamide
CID 55739060
ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate
CID 25367233
ethyl 2-[4-[[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]morpholin-3-yl]acetate
CID 45195557
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55529702
ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate
CID 46601765
1-[(3S)-3-ethylmorpholin-4-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 70768575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate (CID 28734125) is ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate is CCOC(=O)C[C@H]1COCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate?
The InChIKey is KAQJBIQDFCBFEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-2-27-16(25)9-14-11-26-8-7-24(14)10-15-22-17(23-28-15)12-3-5-13(6-4-12)18(19,20)21/h3-6,14H,2,7-11H2,1H3/t14-/m0/s1.
What are the key properties of ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate?
ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate has a molecular weight of 399.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate is sourced from PubChem (CID 28734125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).