N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide

C21H21ClF4N4O5 — CID 166896199

About N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide

N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide (PubChem CID 166896199) has the molecular formula C21H21ClF4N4O5 and a molecular weight of 520.87 g/mol. Its IUPAC name is N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide.

Molecular Properties

• Compound Name: N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide
• PubChem CID: 166896199
• Molecular Formula: C21H21ClF4N4O5
• Molecular Weight: 520.87 g/mol
• Exact Mass: 520.11
• IUPAC Name: N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NCN(CCO)C(=O)CC(=O)NCc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H21ClF4N4O5/c22-16-4-3-15(7-17(16)23)35-11-19(33)29-12-30(5-6-31)20(34)8-18(32)28-10-14-2-1-13(9-27-14)21(24,25)26/h1-4,7,9,31H,5-6,8,10-12H2,(H,28,32)(H,29,33)
• InChIKey: DKOPKEJLVMRKJD-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.87
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide (CID 166896199) is N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide.

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

The canonical SMILES for N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide is O=C(COc1ccc(Cl)c(F)c1)NCN(CCO)C(=O)CC(=O)NCc1ccc(C(F)(F)F)cn1.

What is the InChIKey of N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide?

The InChIKey is DKOPKEJLVMRKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O5/c22-16-4-3-15(7-17(16)23)35-11-19(33)29-12-30(5-6-31)20(34)8-18(32)28-10-14-2-1-13(9-27-14)21(24,25)26/h1-4,7,9,31H,5-6,8,10-12H2,(H,28,32)(H,29,33).

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

N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide has a molecular weight of 520.87 g/mol, XLogP of 1.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide is sourced from PubChem (CID 166896199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).