(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide

C25H23F2N3O — CID 21341390

IUPAC(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide
SMILES[H]/N=C(\C)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3CN)cc2F)c1
InChIInChI=1S/C25H23F2N3O/c1-15(17-7-5-8-18(12-17)16(2)29)24(27)25(31)30-23-11-10-19(13-22(23)26)21-9-4-3-6-20(21)14-28/h3-13,29H,14,28H2,1-2H3,(H,30,31)/b24-15+,29-16+
InChIKeyGGBLKRCAYKMTRX-FZGKPAAWSA-N
MW419.48 g/mol
LogP5.68
Rot. Bonds6

About (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide

(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide (PubChem CID 21341390) has the molecular formula C25H23F2N3O and a molecular weight of 419.48 g/mol. Its IUPAC name is (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide
PubChem CID21341390
Molecular FormulaC25H23F2N3O
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide
SMILES[H]/N=C(\C)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3CN)cc2F)c1
InChIInChI=1S/C25H23F2N3O/c1-15(17-7-5-8-18(12-17)16(2)29)24(27)25(31)30-23-11-10-19(13-22(23)26)21-9-4-3-6-20(21)14-28/h3-13,29H,14,28H2,1-2H3,(H,30,31)/b24-15+,29-16+
InChIKeyGGBLKRCAYKMTRX-FZGKPAAWSA-N
XLogP5.68
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 44377980
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N-(4-((Naphthalen-1-ylmethylene)-amino)-phenyl)-acetamide
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide?
The IUPAC name of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide (CID 21341390) is (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide is [H]/N=C(\C)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3CN)cc2F)c1.
What is the InChIKey of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide?
The InChIKey is GGBLKRCAYKMTRX-FZGKPAAWSA-N. The full InChI is InChI=1S/C25H23F2N3O/c1-15(17-7-5-8-18(12-17)16(2)29)24(27)25(31)30-23-11-10-19(13-22(23)26)21-9-4-3-6-20(21)14-28/h3-13,29H,14,28H2,1-2H3,(H,30,31)/b24-15+,29-16+.
What are the key properties of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide?
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide has a molecular weight of 419.48 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide is sourced from PubChem (CID 21341390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).