2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide

C20H22F3N5O3 — CID 47079156

IUPAC2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESN/C(=N/OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccnc(N2CCCCC2)c1
InChIInChI=1S/C20H22F3N5O3/c21-20(22,23)31-16-6-4-15(5-7-16)26-18(29)13-30-27-19(24)14-8-9-25-17(12-14)28-10-2-1-3-11-28/h4-9,12H,1-3,10-11,13H2,(H2,24,27)(H,26,29)
InChIKeyCERCZQNBJUAWSI-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.25
Rot. Bonds7

About 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 47079156) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID47079156
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESN/C(=N/OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccnc(N2CCCCC2)c1
InChIInChI=1S/C20H22F3N5O3/c21-20(22,23)31-16-6-4-15(5-7-16)26-18(29)13-30-27-19(24)14-8-9-25-17(12-14)28-10-2-1-3-11-28/h4-9,12H,1-3,10-11,13H2,(H2,24,27)(H,26,29)
InChIKeyCERCZQNBJUAWSI-UHFFFAOYSA-N
XLogP3.25
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-methylacetamide
CID 75614155
N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 11705240
2-(6-pyrazol-1-ylpyridazin-3-yl)oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71799683
2-(azepan-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109176065
2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 72692002
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide
CID 134007980
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55746212
1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 90545107
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
2-(4-fluorophenoxy)-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992502
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 122317464

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 47079156) is 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide is N/C(=N/OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccnc(N2CCCCC2)c1.
What is the InChIKey of 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is CERCZQNBJUAWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c21-20(22,23)31-16-6-4-15(5-7-16)26-18(29)13-30-27-19(24)14-8-9-25-17(12-14)28-10-2-1-3-11-28/h4-9,12H,1-3,10-11,13H2,(H2,24,27)(H,26,29).
What are the key properties of 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 437.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 47079156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).