2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H31F2N5O5 — CID 174380240

About 2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 174380240) has the molecular formula C30H31F2N5O5 and a molecular weight of 579.60 g/mol. Its IUPAC name is 2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 174380240
• Molecular Formula: C30H31F2N5O5
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CC(c1nc2ccc(C(=O)O)cc2n1CC1CCO1)N1CCC(Oc2ccnc(COc3ccc(F)cc3F)n2)CC1
• InChI: InChI=1S/C30H31F2N5O5/c1-18(29-34-24-4-2-19(30(38)39)14-25(24)37(29)16-22-9-13-40-22)36-11-7-21(8-12-36)42-28-6-10-33-27(35-28)17-41-26-5-3-20(31)15-23(26)32/h2-6,10,14-15,18,21-22H,7-9,11-13,16-17H2,1H3,(H,38,39)
• InChIKey: WIHAUCCSMCWADG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 111.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 174380240) is 2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CC(c1nc2ccc(C(=O)O)cc2n1CC1CCO1)N1CCC(Oc2ccnc(COc3ccc(F)cc3F)n2)CC1.

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

The InChIKey is WIHAUCCSMCWADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O5/c1-18(29-34-24-4-2-19(30(38)39)14-25(24)37(29)16-22-9-13-40-22)36-11-7-21(8-12-36)42-28-6-10-33-27(35-28)17-41-26-5-3-20(31)15-23(26)32/h2-6,10,14-15,18,21-22H,7-9,11-13,16-17H2,1H3,(H,38,39).

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

2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 579.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174380240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).