[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone

C14H9F6N3O4 — CID 170355206

IUPAC[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone
SMILESO=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC(C(F)(F)F)C1
InChIInChI=1S/C14H9F6N3O4/c15-6-3-5(8(16)10(24)9(6)17)12-21-11(22-27-12)13(25)23-1-2-26-7(4-23)14(18,19)20/h3,7,24H,1-2,4H2
InChIKeyBOOSIRZEGXSMMP-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.26
Rot. Bonds2

About [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone

[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone (PubChem CID 170355206) has the molecular formula C14H9F6N3O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone
PubChem CID170355206
Molecular FormulaC14H9F6N3O4
Molecular Weight397.23 g/mol
Exact Mass397.05
IUPAC Name[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone
SMILESO=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC(C(F)(F)F)C1
InChIInChI=1S/C14H9F6N3O4/c15-6-3-5(8(16)10(24)9(6)17)12-21-11(22-27-12)13(25)23-1-2-26-7(4-23)14(18,19)20/h3,7,24H,1-2,4H2
InChIKeyBOOSIRZEGXSMMP-UHFFFAOYSA-N
XLogP2.26
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-1,4-oxazepan-4-yl)-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
CID 170355023
2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile
CID 170355117
2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 170355161
(5-propyl-1,2-oxazol-3-yl)-[2-(trifluoromethyl)morpholin-4-yl]methanone
CID 70710534
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 81211072
anthracen-9-yl-[(2S)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 95539252
(8-hydroxyquinolin-7-yl)-[(2R)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 95555898
4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
CID 79674344
(2-cyclopropylpyrimidin-5-yl)-[(2S)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 95509697
1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 170011529
[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
CID 170355011
2-(methylamino)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 168940341

Frequently Asked Questions

What is the IUPAC name of [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone?
The IUPAC name of [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone (CID 170355206) is [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone.
What is the SMILES notation for [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone?
The canonical SMILES for [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone is O=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC(C(F)(F)F)C1.
What is the InChIKey of [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone?
The InChIKey is BOOSIRZEGXSMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O4/c15-6-3-5(8(16)10(24)9(6)17)12-21-11(22-27-12)13(25)23-1-2-26-7(4-23)14(18,19)20/h3,7,24H,1-2,4H2.
What are the key properties of [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone?
[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone has a molecular weight of 397.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 170355206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).