(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide

C25H23F2N3O2 — CID 21341389

IUPAC(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide
SMILESC/C(=N\O)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3CN)cc2F)c1
InChIInChI=1S/C25H23F2N3O2/c1-15(17-7-5-8-18(12-17)16(2)30-32)24(27)25(31)29-23-11-10-19(13-22(23)26)21-9-4-3-6-20(21)14-28/h3-13,32H,14,28H2,1-2H3,(H,29,31)/b24-15+,30-16+
InChIKeyLMEJRSLRLQGBOU-YYUXRYEFSA-N
MW435.47 g/mol
LogP5.49
Rot. Bonds6

About (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide

(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide (PubChem CID 21341389) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide
PubChem CID21341389
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Name(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide
SMILESC/C(=N\O)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3CN)cc2F)c1
InChIInChI=1S/C25H23F2N3O2/c1-15(17-7-5-8-18(12-17)16(2)30-32)24(27)25(31)29-23-11-10-19(13-22(23)26)21-9-4-3-6-20(21)14-28/h3-13,32H,14,28H2,1-2H3,(H,29,31)/b24-15+,30-16+
InChIKeyLMEJRSLRLQGBOU-YYUXRYEFSA-N
XLogP5.49
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide (CID 21341389) is (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide is C/C(=N\O)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3CN)cc2F)c1.
What is the InChIKey of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide?
The InChIKey is LMEJRSLRLQGBOU-YYUXRYEFSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c1-15(17-7-5-8-18(12-17)16(2)30-32)24(27)25(31)29-23-11-10-19(13-22(23)26)21-9-4-3-6-20(21)14-28/h3-13,32H,14,28H2,1-2H3,(H,29,31)/b24-15+,30-16+.
What are the key properties of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide?
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide has a molecular weight of 435.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide is sourced from PubChem (CID 21341389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).