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

C29H31F3N6O5 — CID 164601510

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

3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;oxetane (PubChem CID 164601510) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 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;oxetane.

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;oxetane
• PubChem CID: 164601510
• Molecular Formula: C29H31F3N6O5
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.23
• IUPAC Name: 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;oxetane
• SMILES: C1COC1.NCn1c(CN2CCC(Oc3ccnc(COc4cc(F)c(F)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C26H25F3N6O4.C3H6O/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;1-2-4-3-1/h1-3,6,9-11,16H,4-5,7-8,12-14,30H2,(H,36,37);1-3H2
• InChIKey: GEJSIHJOMCCURB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;oxetane?

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;oxetane (CID 164601510) is 3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;oxetane.

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;oxetane?

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;oxetane is C1COC1.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;oxetane?

The InChIKey is GEJSIHJOMCCURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4.C3H6O/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;1-2-4-3-1/h1-3,6,9-11,16H,4-5,7-8,12-14,30H2,(H,36,37);1-3H2.

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;oxetane?

3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;oxetane has a molecular weight of 600.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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;oxetane is sourced from PubChem (CID 164601510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).