5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide

C22H22ClF4N3O4 — CID 166896206

About 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide (PubChem CID 166896206) has the molecular formula C22H22ClF4N3O4 and a molecular weight of 503.88 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide
• PubChem CID: 166896206
• Molecular Formula: C22H22ClF4N3O4
• Molecular Weight: 503.88 g/mol
• Exact Mass: 503.12
• IUPAC Name: 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide
• SMILES: C=CC(O)(CCCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H22ClF4N3O4/c1-2-21(33,20(32)30-12-15-5-4-14(11-29-15)22(25,26)27)8-3-9-28-19(31)13-34-16-6-7-17(23)18(24)10-16/h2,4-7,10-11,33H,1,3,8-9,12-13H2,(H,28,31)(H,30,32)
• InChIKey: KPQYMLGLQUVVMU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.88
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide?

The IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide (CID 166896206) is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide.

What is the SMILES notation for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide?

The canonical SMILES for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide is C=CC(O)(CCCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1ccc(C(F)(F)F)cn1.

What is the InChIKey of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide?

The InChIKey is KPQYMLGLQUVVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N3O4/c1-2-21(33,20(32)30-12-15-5-4-14(11-29-15)22(25,26)27)8-3-9-28-19(31)13-34-16-6-7-17(23)18(24)10-16/h2,4-7,10-11,33H,1,3,8-9,12-13H2,(H,28,31)(H,30,32).

What are the key properties of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide?

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide has a molecular weight of 503.88 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide is sourced from PubChem (CID 166896206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).