2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane

C28H31F2N5O4 — CID 164601435

About 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane

2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane (PubChem CID 164601435) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane
• PubChem CID: 164601435
• Molecular Formula: C28H31F2N5O4
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane
• SMILES: CC.Cn1c(CN2CCC(Oc3ccnc(COc4ccc(F)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C26H25F2N5O4.C2H6/c1-32-21-12-16(26(34)35)2-4-20(21)30-24(32)14-33-10-7-18(8-11-33)37-25-6-9-29-23(31-25)15-36-22-5-3-17(27)13-19(22)28;1-2/h2-6,9,12-13,18H,7-8,10-11,14-15H2,1H3,(H,34,35);1-2H3
• InChIKey: YEJRHBPTSZYMFI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane?

The IUPAC name of 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane (CID 164601435) is 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane.

What is the SMILES notation for 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane?

The canonical SMILES for 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane is CC.Cn1c(CN2CCC(Oc3ccnc(COc4ccc(F)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane?

The InChIKey is YEJRHBPTSZYMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4.C2H6/c1-32-21-12-16(26(34)35)2-4-20(21)30-24(32)14-33-10-7-18(8-11-33)37-25-6-9-29-23(31-25)15-36-22-5-3-17(27)13-19(22)28;1-2/h2-6,9,12-13,18H,7-8,10-11,14-15H2,1H3,(H,34,35);1-2H3.

What are the key properties of 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane?

2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane has a molecular weight of 539.58 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane is sourced from PubChem (CID 164601435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).