(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide

C32H36F3N5O2 — CID 70256832

About (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide (PubChem CID 70256832) has the molecular formula C32H36F3N5O2 and a molecular weight of 579.67 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
• PubChem CID: 70256832
• Molecular Formula: C32H36F3N5O2
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.28
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
• SMILES: CC(F)(F)c1ccc(NC(=O)C(NCCN2CCCCC2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1F
• InChI: InChI=1S/C32H36F3N5O2/c1-32(34,35)25-15-14-24(21-26(25)33)38-31(42)30(37-17-20-40-18-5-2-6-19-40)23-12-9-22(10-13-23)11-16-29(41)39-28-8-4-3-7-27(28)36/h3-4,7-16,21,30,37H,2,5-6,17-20,36H2,1H3,(H,38,42)(H,39,41)/b16-11+
• InChIKey: ABJJDBZKSHSJSI-LFIBNONCSA-N
• XLogP: 5.93
• TPSA: 99.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide (CID 70256832) is (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide is CC(F)(F)c1ccc(NC(=O)C(NCCN2CCCCC2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1F.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?

The InChIKey is ABJJDBZKSHSJSI-LFIBNONCSA-N. The full InChI is InChI=1S/C32H36F3N5O2/c1-32(34,35)25-15-14-24(21-26(25)33)38-31(42)30(37-17-20-40-18-5-2-6-19-40)23-12-9-22(10-13-23)11-16-29(41)39-28-8-4-3-7-27(28)36/h3-4,7-16,21,30,37H,2,5-6,17-20,36H2,1H3,(H,38,42)(H,39,41)/b16-11+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide has a molecular weight of 579.67 g/mol, XLogP of 5.93, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 70256832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).