N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide

C25H23ClFN5O2 — CID 59382658

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 59382658) has the molecular formula C25H23ClFN5O2 and a molecular weight of 479.94 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 59382658
• Molecular Formula: C25H23ClFN5O2
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.15
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C1CCNCC1
• InChI: InChI=1S/C25H23ClFN5O2/c1-2-34-23-12-21-18(11-22(23)32-24(33)9-15-5-7-29-8-6-15)25(16(13-28)14-30-21)31-17-3-4-20(27)19(26)10-17/h3-4,9-12,14,29H,2,5-8H2,1H3,(H,30,31)(H,32,33)
• InChIKey: ZYNWOUSWZQZSSW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 99.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 59382658) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C1CCNCC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The InChIKey is ZYNWOUSWZQZSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2/c1-2-34-23-12-21-18(11-22(23)32-24(33)9-15-5-7-29-8-6-15)25(16(13-28)14-30-21)31-17-3-4-20(27)19(26)10-17/h3-4,9-12,14,29H,2,5-8H2,1H3,(H,30,31)(H,32,33).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 479.94 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 59382658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).