2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole

C32H33ClFN5O2 — CID 175853524

About 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole

2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole (PubChem CID 175853524) has the molecular formula C32H33ClFN5O2 and a molecular weight of 574.10 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole
• PubChem CID: 175853524
• Molecular Formula: C32H33ClFN5O2
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.23
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)c3)CC2)nc2ccccc21
• InChI: InChI=1S/C32H33ClFN5O2/c1-2-38-22-35-18-25(38)19-39-30-9-4-3-8-29(30)36-32(39)20-37-14-12-26(13-15-37)41-27-7-5-6-23(16-27)21-40-31-11-10-24(33)17-28(31)34/h3-11,16-18,22,26H,2,12-15,19-21H2,1H3
• InChIKey: RUJFPPCRAJPZFP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 57.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole (CID 175853524) is 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole.

What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole?

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)c3)CC2)nc2ccccc21.

What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole?

The InChIKey is RUJFPPCRAJPZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O2/c1-2-38-22-35-18-25(38)19-39-30-9-4-3-8-29(30)36-32(39)20-37-14-12-26(13-15-37)41-27-7-5-6-23(16-27)21-40-31-11-10-24(33)17-28(31)34/h3-11,16-18,22,26H,2,12-15,19-21H2,1H3.

What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole?

2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole has a molecular weight of 574.10 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazole is sourced from PubChem (CID 175853524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).