2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide

C26H22F3N5O3 — CID 77107707

About 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide

2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide (PubChem CID 77107707) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide
• PubChem CID: 77107707
• Molecular Formula: C26H22F3N5O3
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.17
• IUPAC Name: 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide
• SMILES: NNC(=O)c1cc(-c2ccc(-c3ccc(OCCCNC(=O)C(F)(F)F)cc3)cc2)nc2ccncc12
• InChI: InChI=1S/C26H22F3N5O3/c27-26(28,29)25(36)32-11-1-13-37-19-8-6-17(7-9-19)16-2-4-18(5-3-16)23-14-20(24(35)34-30)21-15-31-12-10-22(21)33-23/h2-10,12,14-15H,1,11,13,30H2,(H,32,36)(H,34,35)
• InChIKey: XSARGDJHXQXRRH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide (CID 77107707) is 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide is NNC(=O)c1cc(-c2ccc(-c3ccc(OCCCNC(=O)C(F)(F)F)cc3)cc2)nc2ccncc12.

What is the InChIKey of 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide?

The InChIKey is XSARGDJHXQXRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c27-26(28,29)25(36)32-11-1-13-37-19-8-6-17(7-9-19)16-2-4-18(5-3-16)23-14-20(24(35)34-30)21-15-31-12-10-22(21)33-23/h2-10,12,14-15H,1,11,13,30H2,(H,32,36)(H,34,35).

What are the key properties of 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide?

2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide has a molecular weight of 509.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]acetamide is sourced from PubChem (CID 77107707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).