(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

C24H25F3N4O4 — CID 162729293

IUPAC(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
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)C(N)=CC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O4/c1-14-7-5-10-18(22(31-34-4)23(33)29-3)19(14)13-35-30-15(2)20(28)12-21(32)16-8-6-9-17(11-16)24(25,26)27/h5-12H,13,28H2,1-4H3,(H,29,33)/b20-12?,30-15+,31-22+
InChIKeyYPGJFUHWOVTWTE-HIONOJHTSA-N
MW490.48 g/mol
LogP3.73
Rot. Bonds9

About (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

(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 (PubChem CID 162729293) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162729293
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name(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
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)C(N)=CC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O4/c1-14-7-5-10-18(22(31-34-4)23(33)29-3)19(14)13-35-30-15(2)20(28)12-21(32)16-8-6-9-17(11-16)24(25,26)27/h5-12H,13,28H2,1-4H3,(H,29,33)/b20-12?,30-15+,31-22+
InChIKeyYPGJFUHWOVTWTE-HIONOJHTSA-N
XLogP3.73
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729367
(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729370
(2E)-2-[2-[[(E)-[2-cyclopropyl-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024066
methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729233
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]acetamide
CID 170278670
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
CID 166818345
(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
CID 157024229
(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024368
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)C(N)=CC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is YPGJFUHWOVTWTE-HIONOJHTSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-14-7-5-10-18(22(31-34-4)23(33)29-3)19(14)13-35-30-15(2)20(28)12-21(32)16-8-6-9-17(11-16)24(25,26)27/h5-12H,13,28H2,1-4H3,(H,29,33)/b20-12?,30-15+,31-22+.
What are the key properties of (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?
(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 has a molecular weight of 490.48 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162729293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).