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

C24H20F3N5O4S — CID 90304583

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

1,1,1-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide (PubChem CID 90304583) has the molecular formula C24H20F3N5O4S and a molecular weight of 531.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide
• PubChem CID: 90304583
• Molecular Formula: C24H20F3N5O4S
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.12
• IUPAC Name: 1,1,1-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide
• SMILES: NNC(=O)c1cc(-c2ccc(-c3ccc(OCCNS(=O)(=O)C(F)(F)F)cc3)cc2)nc2ccncc12
• InChI: InChI=1S/C24H20F3N5O4S/c25-24(26,27)37(34,35)30-11-12-36-18-7-5-16(6-8-18)15-1-3-17(4-2-15)22-13-19(23(33)32-28)20-14-29-10-9-21(20)31-22/h1-10,13-14,30H,11-12,28H2,(H,32,33)
• InChIKey: RFFKOBPMQBWBKQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 136.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	3.39
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-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide (CID 90304583) is 1,1,1-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide.

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

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

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

The InChIKey is RFFKOBPMQBWBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4S/c25-24(26,27)37(34,35)30-11-12-36-18-7-5-16(6-8-18)15-1-3-17(4-2-15)22-13-19(23(33)32-28)20-14-29-10-9-21(20)31-22/h1-10,13-14,30H,11-12,28H2,(H,32,33).

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

1,1,1-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide has a molecular weight of 531.52 g/mol, XLogP of 3.39, 8 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-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 90304583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).