4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide

C26H25F4IN2O6 — CID 134323026

About 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide

4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide (PubChem CID 134323026) has the molecular formula C26H25F4IN2O6 and a molecular weight of 664.39 g/mol. Its IUPAC name is 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
• PubChem CID: 134323026
• Molecular Formula: C26H25F4IN2O6
• Molecular Weight: 664.39 g/mol
• Exact Mass: 664.07
• IUPAC Name: 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2ccc(OC)c(-c3ccc(F)c(I)c3)n2)C(F)(F)F)ccc1OCC(C)O
• InChI: InChI=1S/C26H25F4IN2O6/c1-14(34)12-39-19-7-5-16(11-21(19)38-3)24(35)32-13-25(36,26(28,29)30)22-9-8-20(37-2)23(33-22)15-4-6-17(27)18(31)10-15/h4-11,14,34,36H,12-13H2,1-3H3,(H,32,35)
• InChIKey: HRUUSNLKZYECGB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 110.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.39
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide?

The IUPAC name of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide (CID 134323026) is 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide.

What is the SMILES notation for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide?

The canonical SMILES for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide is COc1cc(C(=O)NCC(O)(c2ccc(OC)c(-c3ccc(F)c(I)c3)n2)C(F)(F)F)ccc1OCC(C)O.

What is the InChIKey of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide?

The InChIKey is HRUUSNLKZYECGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4IN2O6/c1-14(34)12-39-19-7-5-16(11-21(19)38-3)24(35)32-13-25(36,26(28,29)30)22-9-8-20(37-2)23(33-22)15-4-6-17(27)18(31)10-15/h4-11,14,34,36H,12-13H2,1-3H3,(H,32,35).

What are the key properties of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide?

4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide has a molecular weight of 664.39 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 134323026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).