N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide

C25H18F3N3O2 — CID 171634914

About N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide

N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide (PubChem CID 171634914) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
• PubChem CID: 171634914
• Molecular Formula: C25H18F3N3O2
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.14
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
• SMILES: Cc1c(Oc2ccnc(-c3ccc(F)nc3)c2)cccc1C(=O)NCc1cc(F)cc(F)c1
• InChI: InChI=1S/C25H18F3N3O2/c1-15-21(25(32)31-13-16-9-18(26)11-19(27)10-16)3-2-4-23(15)33-20-7-8-29-22(12-20)17-5-6-24(28)30-14-17/h2-12,14H,13H2,1H3,(H,31,32)
• InChIKey: BIKAGDVEUBDJSB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide (CID 171634914) is N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide is Cc1c(Oc2ccnc(-c3ccc(F)nc3)c2)cccc1C(=O)NCc1cc(F)cc(F)c1.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide?

The InChIKey is BIKAGDVEUBDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c1-15-21(25(32)31-13-16-9-18(26)11-19(27)10-16)3-2-4-23(15)33-20-7-8-29-22(12-20)17-5-6-24(28)30-14-17/h2-12,14H,13H2,1H3,(H,31,32).

What are the key properties of N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide?

N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide has a molecular weight of 449.43 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide is sourced from PubChem (CID 171634914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).