2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole

C29H29ClFN9O2 — CID 167003225

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole (PubChem CID 167003225) has the molecular formula C29H29ClFN9O2 and a molecular weight of 590.06 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole
• PubChem CID: 167003225
• Molecular Formula: C29H29ClFN9O2
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole
• SMILES: Fc1cc(Cl)ccc1Cc1nccc(OC2CCN(Cc3nc4cc(-c5nn[nH]n5)ccc4n3CC3CCO3)CC2)n1
• InChI: InChI=1S/C29H29ClFN9O2/c30-20-3-1-18(23(31)15-20)14-26-32-9-5-28(34-26)42-21-6-10-39(11-7-21)17-27-33-24-13-19(29-35-37-38-36-29)2-4-25(24)40(27)16-22-8-12-41-22/h1-5,9,13,15,21-22H,6-8,10-12,14,16-17H2,(H,35,36,37,38)
• InChIKey: DRLVDZHTALLVKZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 119.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole (CID 167003225) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole is Fc1cc(Cl)ccc1Cc1nccc(OC2CCN(Cc3nc4cc(-c5nn[nH]n5)ccc4n3CC3CCO3)CC2)n1.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole?

The InChIKey is DRLVDZHTALLVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN9O2/c30-20-3-1-18(23(31)15-20)14-26-32-9-5-28(34-26)42-21-6-10-39(11-7-21)17-27-33-24-13-19(29-35-37-38-36-29)2-4-25(24)40(27)16-22-8-12-41-22/h1-5,9,13,15,21-22H,6-8,10-12,14,16-17H2,(H,35,36,37,38).

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole has a molecular weight of 590.06 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole is sourced from PubChem (CID 167003225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).