N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide

C21H20F3N3O5 — CID 90791877

IUPACN-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide
SMILES[H]/N=C(\C)c1ccc(NC(=O)C(O)C2OCCN(c3cccc(OC(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C21H20F3N3O5/c1-12(25)13-5-7-14(8-6-13)26-19(29)17(28)18-20(30)27(9-10-31-18)15-3-2-4-16(11-15)32-21(22,23)24/h2-8,11,17-18,25,28H,9-10H2,1H3,(H,26,29)/b25-12+
InChIKeyOBRGSRVSINTCII-BRJLIKDPSA-N
MW451.40 g/mol
LogP2.70
Rot. Bonds6

About N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide

N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide (PubChem CID 90791877) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide
PubChem CID90791877
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC NameN-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide
SMILES[H]/N=C(\C)c1ccc(NC(=O)C(O)C2OCCN(c3cccc(OC(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C21H20F3N3O5/c1-12(25)13-5-7-14(8-6-13)26-19(29)17(28)18-20(30)27(9-10-31-18)15-3-2-4-16(11-15)32-21(22,23)24/h2-8,11,17-18,25,28H,9-10H2,1H3,(H,26,29)/b25-12+
InChIKeyOBRGSRVSINTCII-BRJLIKDPSA-N
XLogP2.70
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67222724
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223464
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[3-(methanesulfonamido)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222118
2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
CID 58181533
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one
CID 159014462
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
(2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide
CID 58181622
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 140562852
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide
CID 58181928
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide
CID 58181784
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene
CID 158231159

Frequently Asked Questions

What is the IUPAC name of N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide?
The IUPAC name of N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide (CID 90791877) is N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide.
What is the SMILES notation for N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide?
The canonical SMILES for N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide is [H]/N=C(\C)c1ccc(NC(=O)C(O)C2OCCN(c3cccc(OC(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide?
The InChIKey is OBRGSRVSINTCII-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-12(25)13-5-7-14(8-6-13)26-19(29)17(28)18-20(30)27(9-10-31-18)15-3-2-4-16(11-15)32-21(22,23)24/h2-8,11,17-18,25,28H,9-10H2,1H3,(H,26,29)/b25-12+.
What are the key properties of N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide?
N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide has a molecular weight of 451.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethanimidoylphenyl)-2-hydroxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide is sourced from PubChem (CID 90791877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).