ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate

C16H21F3N4O4 — CID 3429567

IUPACethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(ON=C(N)c1ccncc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H21F3N4O4/c1-3-5-6-12(24)22-15(16(17,18)19,14(25)26-4-2)27-23-13(20)11-7-9-21-10-8-11/h7-10H,3-6H2,1-2H3,(H2,20,23)(H,22,24)
InChIKeyMIRXCTGOCGHKJI-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.85
Rot. Bonds9

About ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate

ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate (PubChem CID 3429567) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate
PubChem CID3429567
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Nameethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(ON=C(N)c1ccncc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H21F3N4O4/c1-3-5-6-12(24)22-15(16(17,18)19,14(25)26-4-2)27-23-13(20)11-7-9-21-10-8-11/h7-10H,3-6H2,1-2H3,(H2,20,23)(H,22,24)
InChIKeyMIRXCTGOCGHKJI-UHFFFAOYSA-N
XLogP1.85
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 4219367
methyl pyridine-4-carboxylate;pentanamide
CID 174992063
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
N-(1-pyridin-4-ylpentylidene)hydroxylamine
CID 154164009
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2781153
ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780
N'-tetradecanoylpyridine-4-carbohydrazide
CID 54792198
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
N-[(Z)-1-pyridin-4-ylethylideneamino]nonanamide
CID 6373697
ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 3238927
ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 26501754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate?
The IUPAC name of ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate (CID 3429567) is ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate.
What is the SMILES notation for ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate?
The canonical SMILES for ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate is CCCCC(=O)NC(ON=C(N)c1ccncc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate?
The InChIKey is MIRXCTGOCGHKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O4/c1-3-5-6-12(24)22-15(16(17,18)19,14(25)26-4-2)27-23-13(20)11-7-9-21-10-8-11/h7-10H,3-6H2,1-2H3,(H2,20,23)(H,22,24).
What are the key properties of ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate?
ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate has a molecular weight of 390.36 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate is sourced from PubChem (CID 3429567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).