N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

C22H17F5N4O3 — CID 131953278

About N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 131953278) has the molecular formula C22H17F5N4O3 and a molecular weight of 480.39 g/mol. Its IUPAC name is N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
• PubChem CID: 131953278
• Molecular Formula: C22H17F5N4O3
• Molecular Weight: 480.39 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C22H17F5N4O3/c1-28-19(32)18-12-17(9-10-29-18)34-16-7-5-14(6-8-16)30-20(33)31-15-4-2-3-13(11-15)21(23,24)22(25,26)27/h2-12H,1H3,(H,28,32)(H2,30,31,33)
• InChIKey: RGXLJFYUVULPOX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.39
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 131953278) is N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The InChIKey is RGXLJFYUVULPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O3/c1-28-19(32)18-12-17(9-10-29-18)34-16-7-5-14(6-8-16)30-20(33)31-15-4-2-3-13(11-15)21(23,24)22(25,26)27/h2-12H,1H3,(H,28,32)(H2,30,31,33).

What are the key properties of N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 480.39 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 131953278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).