(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide

C25H24Cl2N2O2 — CID 26019650

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 26019650) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 26019650
• Molecular Formula: C25H24Cl2N2O2
• Molecular Weight: 455.39 g/mol
• Exact Mass: 454.12
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C[C@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1
• InChI: InChI=1S/C25H24Cl2N2O2/c1-17-4-2-3-13-29(17)22-7-5-21(6-8-22)28-25(30)12-10-23-9-11-24(31-23)18-14-19(26)16-20(27)15-18/h5-12,14-17H,2-4,13H2,1H3,(H,28,30)/b12-10+/t17-/m0/s1
• InChIKey: RJZXSQHCBJXWOR-JICACKBISA-N
• XLogP: 7.28
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.39
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide (CID 26019650) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide is C[C@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1.

What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is RJZXSQHCBJXWOR-JICACKBISA-N. The full InChI is InChI=1S/C25H24Cl2N2O2/c1-17-4-2-3-13-29(17)22-7-5-21(6-8-22)28-25(30)12-10-23-9-11-24(31-23)18-14-19(26)16-20(27)15-18/h5-12,14-17H,2-4,13H2,1H3,(H,28,30)/b12-10+/t17-/m0/s1.

What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide?

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 455.39 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 26019650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).