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

C33H30ClF3N6O4 — CID 169090423

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

3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 169090423) has the molecular formula C33H30ClF3N6O4 and a molecular weight of 667.09 g/mol. Its IUPAC name is 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 169090423
• Molecular Formula: C33H30ClF3N6O4
• Molecular Weight: 667.09 g/mol
• Exact Mass: 666.20
• IUPAC Name: 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: CC1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5cc(-c6noc(C(F)(F)F)n6)ccc5n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C33H30ClF3N6O4/c1-32(27-8-6-21(34)16-38-27)45-26-4-2-3-23(29(26)46-32)19-9-12-42(13-10-19)18-28-39-24-15-20(30-40-31(47-41-30)33(35,36)37)5-7-25(24)43(28)17-22-11-14-44-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3/t22-,32?/m0/s1
• InChIKey: KYTPZTZBSNIHHA-LCUARMQBSA-N
• XLogP: 6.97
• TPSA: 100.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.09
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 169090423) is 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

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

The canonical SMILES for 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CC1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5cc(-c6noc(C(F)(F)F)n6)ccc5n4C[C@@H]4CCO4)CC3)c2O1.

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

The InChIKey is KYTPZTZBSNIHHA-LCUARMQBSA-N. The full InChI is InChI=1S/C33H30ClF3N6O4/c1-32(27-8-6-21(34)16-38-27)45-26-4-2-3-23(29(26)46-32)19-9-12-42(13-10-19)18-28-39-24-15-20(30-40-31(47-41-30)33(35,36)37)5-7-25(24)43(28)17-22-11-14-44-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3/t22-,32?/m0/s1.

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

3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 667.09 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 169090423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).