2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide

C25H25F3N4O4 — CID 174231012

About 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide

2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide (PubChem CID 174231012) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
• PubChem CID: 174231012
• Molecular Formula: C25H25F3N4O4
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
• SMILES: CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)C(c2cc[n+]([O-])c(CO)c2)C1
• InChI: InChI=1S/C25H25F3N4O4/c1-16(24(34)30-23-7-6-21(13-29-23)36-20-4-2-18(26)3-5-20)31-11-9-25(27,28)22(14-31)17-8-10-32(35)19(12-17)15-33/h2-8,10,12-13,16,22,33H,9,11,14-15H2,1H3,(H,29,30,34)
• InChIKey: ISFLXBRQVHEKMA-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

The IUPAC name of 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide (CID 174231012) is 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide.

What is the SMILES notation for 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

The canonical SMILES for 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide is CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)C(c2cc[n+]([O-])c(CO)c2)C1.

What is the InChIKey of 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

The InChIKey is ISFLXBRQVHEKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-16(24(34)30-23-7-6-21(13-29-23)36-20-4-2-18(26)3-5-20)31-11-9-25(27,28)22(14-31)17-8-10-32(35)19(12-17)15-33/h2-8,10,12-13,16,22,33H,9,11,14-15H2,1H3,(H,29,30,34).

What are the key properties of 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide has a molecular weight of 502.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-difluoro-3-[2-(hydroxymethyl)-1-oxidopyridin-1-ium-4-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide is sourced from PubChem (CID 174231012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).