methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate

C25H22F5N3O4 — CID 10346689

About methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate

methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 10346689) has the molecular formula C25H22F5N3O4 and a molecular weight of 523.46 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
• PubChem CID: 10346689
• Molecular Formula: C25H22F5N3O4
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.15
• IUPAC Name: methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
• SMILES: COC(=O)c1cccc(CO)c1-c1ccc(CNc2nccc(C)c2NC(=O)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C25H22F5N3O4/c1-14-10-11-31-21(20(14)33-23(36)24(26,27)25(28,29)30)32-12-15-6-8-16(9-7-15)19-17(13-34)4-3-5-18(19)22(35)37-2/h3-11,34H,12-13H2,1-2H3,(H,31,32)(H,33,36)
• InChIKey: PMYKYGBFJXNJNU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?

The IUPAC name of methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 10346689) is methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate.

What is the SMILES notation for methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?

The canonical SMILES for methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate is COC(=O)c1cccc(CO)c1-c1ccc(CNc2nccc(C)c2NC(=O)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?

The InChIKey is PMYKYGBFJXNJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O4/c1-14-10-11-31-21(20(14)33-23(36)24(26,27)25(28,29)30)32-12-15-6-8-16(9-7-15)19-17(13-34)4-3-5-18(19)22(35)37-2/h3-11,34H,12-13H2,1-2H3,(H,31,32)(H,33,36).

What are the key properties of methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?

methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate has a molecular weight of 523.46 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(hydroxymethyl)-2-[4-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 10346689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).