N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide

C25H24ClFN2O3 — CID 167542746

About N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide

N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide (PubChem CID 167542746) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide
• PubChem CID: 167542746
• Molecular Formula: C25H24ClFN2O3
• Molecular Weight: 454.93 g/mol
• Exact Mass: 454.15
• IUPAC Name: N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide
• SMILES: CCC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(Cl)nc3)c(OC)c2)cc1F
• InChI: InChI=1S/C25H24ClFN2O3/c1-4-25(31)29(2)21-10-8-17(13-20(21)27)18-7-9-19(23(14-18)32-3)22(30)11-5-16-6-12-24(26)28-15-16/h6-10,12-15H,4-5,11H2,1-3H3
• InChIKey: BRVVBAMKDSUENU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.93
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide?

The IUPAC name of N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide (CID 167542746) is N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide.

What is the SMILES notation for N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide?

The canonical SMILES for N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide is CCC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(Cl)nc3)c(OC)c2)cc1F.

What is the InChIKey of N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide?

The InChIKey is BRVVBAMKDSUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c1-4-25(31)29(2)21-10-8-17(13-20(21)27)18-7-9-19(23(14-18)32-3)22(30)11-5-16-6-12-24(26)28-15-16/h6-10,12-15H,4-5,11H2,1-3H3.

What are the key properties of N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide?

N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide has a molecular weight of 454.93 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide is sourced from PubChem (CID 167542746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).