(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

C24H25F5N4O3 — CID 157024368

IUPAC(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1cc(C(F)(F)F)ccc1N1CC(F)(F)C1
InChIInChI=1S/C24H25F5N4O3/c1-14-6-5-7-17(21(32-35-4)22(34)30-3)19(14)11-36-31-15(2)18-10-16(24(27,28)29)8-9-20(18)33-12-23(25,26)13-33/h5-10H,11-13H2,1-4H3,(H,30,34)/b31-15+,32-21+
InChIKeyVYKOGVOEIMLKKG-HEITVBJJSA-N
MW512.48 g/mol
LogP4.51
Rot. Bonds8

About (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 157024368) has the molecular formula C24H25F5N4O3 and a molecular weight of 512.48 g/mol. Its IUPAC name is (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
PubChem CID157024368
Molecular FormulaC24H25F5N4O3
Molecular Weight512.48 g/mol
Exact Mass512.18
IUPAC Name(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1cc(C(F)(F)F)ccc1N1CC(F)(F)C1
InChIInChI=1S/C24H25F5N4O3/c1-14-6-5-7-17(21(32-35-4)22(34)30-3)19(14)11-36-31-15(2)18-10-16(24(27,28)29)8-9-20(18)33-12-23(25,26)13-33/h5-10H,11-13H2,1-4H3,(H,30,34)/b31-15+,32-21+
InChIKeyVYKOGVOEIMLKKG-HEITVBJJSA-N
XLogP4.51
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide with MolForge

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Related Compounds

(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]acetamide
CID 170278670
(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
CID 157023816
(2E)-2-[2-[[(E)-1-[4-fluoro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024148
(2E)-2-[2-[[(E)-[2-cyclopropyl-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024066
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024147
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
(2E)-2-[2-[[(E)-[3-amino-5-oxo-5-[3-(trifluoromethyl)phenyl]pent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729293
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[5-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729331
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (CID 157024368) is (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1cc(C(F)(F)F)ccc1N1CC(F)(F)C1.
What is the InChIKey of (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is VYKOGVOEIMLKKG-HEITVBJJSA-N. The full InChI is InChI=1S/C24H25F5N4O3/c1-14-6-5-7-17(21(32-35-4)22(34)30-3)19(14)11-36-31-15(2)18-10-16(24(27,28)29)8-9-20(18)33-12-23(25,26)13-33/h5-10H,11-13H2,1-4H3,(H,30,34)/b31-15+,32-21+.
What are the key properties of (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 512.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 157024368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).