3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole

C34H31ClF3N5O4 — CID 169090700

About 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole (PubChem CID 169090700) has the molecular formula C34H31ClF3N5O4 and a molecular weight of 666.10 g/mol. Its IUPAC name is 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 169090700
• Molecular Formula: C34H31ClF3N5O4
• Molecular Weight: 666.10 g/mol
• Exact Mass: 665.20
• IUPAC Name: 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6noc(C(F)F)n6)ccc5n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C34H31ClF3N5O4/c1-34(24-7-6-21(35)16-25(24)36)45-28-4-2-3-23(30(28)46-34)19-9-12-42(13-10-19)18-29-39-26-15-20(32-40-33(31(37)38)47-41-32)5-8-27(26)43(29)17-22-11-14-44-22/h2-8,15-16,19,22,31H,9-14,17-18H2,1H3/t22-,34?/m0/s1
• InChIKey: ZHFJBJSSOUFHCC-DAXAVGQISA-N
• XLogP: 7.63
• TPSA: 87.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.10
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole (CID 169090700) is 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6noc(C(F)F)n6)ccc5n4C[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole?

The InChIKey is ZHFJBJSSOUFHCC-DAXAVGQISA-N. The full InChI is InChI=1S/C34H31ClF3N5O4/c1-34(24-7-6-21(35)16-25(24)36)45-28-4-2-3-23(30(28)46-34)19-9-12-42(13-10-19)18-29-39-26-15-20(32-40-33(31(37)38)47-41-32)5-8-27(26)43(29)17-22-11-14-44-22/h2-8,15-16,19,22,31H,9-14,17-18H2,1H3/t22-,34?/m0/s1.

What are the key properties of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole?

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole has a molecular weight of 666.10 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 169090700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).