2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide

C22H19ClF3N5O5 — CID 141423405

About 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide (PubChem CID 141423405) has the molecular formula C22H19ClF3N5O5 and a molecular weight of 525.87 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide
• PubChem CID: 141423405
• Molecular Formula: C22H19ClF3N5O5
• Molecular Weight: 525.87 g/mol
• Exact Mass: 525.10
• IUPAC Name: 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide
• SMILES: CCNc1ccc([N+](=O)[O-])c(NC(=O)C(C)Oc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)n1
• InChI: InChI=1S/C22H19ClF3N5O5/c1-3-27-18-9-8-17(31(33)34)19(29-18)30-20(32)12(2)35-14-4-6-15(7-5-14)36-21-16(23)10-13(11-28-21)22(24,25)26/h4-12H,3H2,1-2H3,(H2,27,29,30,32)
• InChIKey: ZCUPKMXSRQPRPL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.87
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide?

The IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide (CID 141423405) is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide.

What is the SMILES notation for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide?

The canonical SMILES for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide is CCNc1ccc([N+](=O)[O-])c(NC(=O)C(C)Oc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)n1.

What is the InChIKey of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide?

The InChIKey is ZCUPKMXSRQPRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O5/c1-3-27-18-9-8-17(31(33)34)19(29-18)30-20(32)12(2)35-14-4-6-15(7-5-14)36-21-16(23)10-13(11-28-21)22(24,25)26/h4-12H,3H2,1-2H3,(H2,27,29,30,32).

What are the key properties of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide?

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide has a molecular weight of 525.87 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide is sourced from PubChem (CID 141423405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).