[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate

C20H17F3N4O4 — CID 55561898

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate
SMILESO=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccnc1N1CCOCC1
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)14-5-3-13(4-6-14)17-25-16(31-26-17)12-30-19(28)15-2-1-7-24-18(15)27-8-10-29-11-9-27/h1-7H,8-12H2
InChIKeyTZHAJXHMSDJWHP-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.34
Rot. Bonds5

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate (PubChem CID 55561898) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate
PubChem CID55561898
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate
SMILESO=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccnc1N1CCOCC1
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)14-5-3-13(4-6-14)17-25-16(31-26-17)12-30-19(28)15-2-1-7-24-18(15)27-8-10-29-11-9-27/h1-7H,8-12H2
InChIKeyTZHAJXHMSDJWHP-UHFFFAOYSA-N
XLogP3.34
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,6-difluorobenzoate
CID 32763458
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 32740004
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 16529596
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-morpholin-4-ylethanone
CID 134033852
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55529352
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-morpholin-4-ylpyridine-3-carboxylate
CID 46574851

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate (CID 55561898) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate is O=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccnc1N1CCOCC1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate?
The InChIKey is TZHAJXHMSDJWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c21-20(22,23)14-5-3-13(4-6-14)17-25-16(31-26-17)12-30-19(28)15-2-1-7-24-18(15)27-8-10-29-11-9-27/h1-7H,8-12H2.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate has a molecular weight of 434.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 55561898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).