3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C26H25F3N6O4 — CID 164601511

About 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601511) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601511
• Molecular Formula: C26H25F3N6O4
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: NCn1c(CN2CCC(Oc3ccnc(COc4cc(F)c(F)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C26H25F3N6O4/c27-17-10-19(29)22(11-18(17)28)38-13-23-31-6-3-25(33-23)39-16-4-7-34(8-5-16)12-24-32-20-2-1-15(26(36)37)9-21(20)35(24)14-30/h1-3,6,9-11,16H,4-5,7-8,12-14,30H2,(H,36,37)
• InChIKey: YEAHCAYIRPPXMW-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 164601511) is 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is NCn1c(CN2CCC(Oc3ccnc(COc4cc(F)c(F)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is YEAHCAYIRPPXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c27-17-10-19(29)22(11-18(17)28)38-13-23-31-6-3-25(33-23)39-16-4-7-34(8-5-16)12-24-32-20-2-1-15(26(36)37)9-21(20)35(24)14-30/h1-3,6,9-11,16H,4-5,7-8,12-14,30H2,(H,36,37).

What are the key properties of 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 542.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).