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

C20H15ClF3N5O5 — CID 141413628

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

N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide (PubChem CID 141413628) has the molecular formula C20H15ClF3N5O5 and a molecular weight of 497.82 g/mol. Its IUPAC name is N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide.

Molecular Properties

• Compound Name: N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
• PubChem CID: 141413628
• Molecular Formula: C20H15ClF3N5O5
• Molecular Weight: 497.82 g/mol
• Exact Mass: 497.07
• IUPAC Name: N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
• SMILES: CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(N)n1
• InChI: InChI=1S/C20H15ClF3N5O5/c1-10(18(30)28-16-7-6-15(29(31)32)17(25)27-16)33-12-2-4-13(5-3-12)34-19-14(21)8-11(9-26-19)20(22,23)24/h2-10H,1H3,(H3,25,27,28,30)
• InChIKey: JQTPYCSAHOFYAL-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.82
LogP ≤ 5	4.84
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 N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide?

The IUPAC name of N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide (CID 141413628) is N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide.

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

The canonical SMILES for N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide is CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(N)n1.

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

The InChIKey is JQTPYCSAHOFYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O5/c1-10(18(30)28-16-7-6-15(29(31)32)17(25)27-16)33-12-2-4-13(5-3-12)34-19-14(21)8-11(9-26-19)20(22,23)24/h2-10H,1H3,(H3,25,27,28,30).

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

N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide has a molecular weight of 497.82 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide is sourced from PubChem (CID 141413628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).