N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C25H22F4N2O3 — CID 21209432

IUPACN-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1OCc1ccccc1F
InChIInChI=1S/C25H22F4N2O3/c1-2-33-23-13-18(10-11-22(23)34-16-19-7-3-4-9-21(19)26)15-30-31-24(32)14-17-6-5-8-20(12-17)25(27,28)29/h3-13,15H,2,14,16H2,1H3,(H,31,32)/b30-15+
InChIKeyMSTRHJAAKPFVBR-FJEPWZHXSA-N
MW474.45 g/mol
LogP5.51
Rot. Bonds9

About N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 21209432) has the molecular formula C25H22F4N2O3 and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID21209432
Molecular FormulaC25H22F4N2O3
Molecular Weight474.45 g/mol
Exact Mass474.16
IUPAC NameN-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1OCc1ccccc1F
InChIInChI=1S/C25H22F4N2O3/c1-2-33-23-13-18(10-11-22(23)34-16-19-7-3-4-9-21(19)26)15-30-31-24(32)14-17-6-5-8-20(12-17)25(27,28)29/h3-13,15H,2,14,16H2,1H3,(H,31,32)/b30-15+
InChIKeyMSTRHJAAKPFVBR-FJEPWZHXSA-N
XLogP5.51
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21229354
2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 21209460
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3499403
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]pentanamide
CID 110506813
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 132913572
N'-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 8930776
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110512156
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3904306
N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382469
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5221192
N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4538002

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 21209432) is N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is CCOc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1OCc1ccccc1F.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MSTRHJAAKPFVBR-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H22F4N2O3/c1-2-33-23-13-18(10-11-22(23)34-16-19-7-3-4-9-21(19)26)15-30-31-24(32)14-17-6-5-8-20(12-17)25(27,28)29/h3-13,15H,2,14,16H2,1H3,(H,31,32)/b30-15+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 474.45 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 21209432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).