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

C25H22F3N5O4S — CID 90316147

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

1,1,1-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide (PubChem CID 90316147) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide
• PubChem CID: 90316147
• Molecular Formula: C25H22F3N5O4S
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.13
• IUPAC Name: 1,1,1-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide
• SMILES: NNC(=O)c1cc(-c2ccc(-c3ccc(OCCCNS(=O)(=O)C(F)(F)F)cc3)cc2)nc2ccncc12
• InChI: InChI=1S/C25H22F3N5O4S/c26-25(27,28)38(35,36)31-11-1-13-37-19-8-6-17(7-9-19)16-2-4-18(5-3-16)23-14-20(24(34)33-29)21-15-30-12-10-22(21)32-23/h2-10,12,14-15,31H,1,11,13,29H2,(H,33,34)
• InChIKey: TZOGOXBWXVSHSG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 136.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1,1,1-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide (CID 90316147) is 1,1,1-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide.

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

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

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

The InChIKey is TZOGOXBWXVSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c26-25(27,28)38(35,36)31-11-1-13-37-19-8-6-17(7-9-19)16-2-4-18(5-3-16)23-14-20(24(34)33-29)21-15-30-12-10-22(21)32-23/h2-10,12,14-15,31H,1,11,13,29H2,(H,33,34).

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

1,1,1-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide has a molecular weight of 545.54 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]propyl]methanesulfonamide is sourced from PubChem (CID 90316147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).