4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

C28H21Cl2F4N3O3 — CID 58885734

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58885734) has the molecular formula C28H21Cl2F4N3O3 and a molecular weight of 594.39 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58885734
• Molecular Formula: C28H21Cl2F4N3O3
• Molecular Weight: 594.39 g/mol
• Exact Mass: 593.09
• IUPAC Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
• SMILES: CC(Oc1cc(-c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C28H21Cl2F4N3O3/c1-15(24-21(29)10-11-22(31)25(24)30)39-23-12-19(14-36-26(23)35)17-4-6-18(7-5-17)27(38)37-13-16-2-8-20(9-3-16)40-28(32,33)34/h2-12,14-15H,13H2,1H3,(H2,35,36)(H,37,38)
• InChIKey: WUVHHCGNELFIOG-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.39
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?

The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58885734) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?

The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is CC(Oc1cc(-c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is WUVHHCGNELFIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2F4N3O3/c1-15(24-21(29)10-11-22(31)25(24)30)39-23-12-19(14-36-26(23)35)17-4-6-18(7-5-17)27(38)37-13-16-2-8-20(9-3-16)40-28(32,33)34/h2-12,14-15H,13H2,1H3,(H2,35,36)(H,37,38).

What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 594.39 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58885734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).