bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium)

C70H80Cl2F2N8O16 — CID 153298013

About bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium)

bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium) (PubChem CID 153298013) has the molecular formula C70H80Cl2F2N8O16 and a molecular weight of 1398.35 g/mol. Its IUPAC name is bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium).

Molecular Properties

• Compound Name: bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium)
• PubChem CID: 153298013
• Molecular Formula: C70H80Cl2F2N8O16
• Molecular Weight: 1398.35 g/mol
• Exact Mass: 1396.50
• IUPAC Name: bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium)
• SMILES: O=C([O-])c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2c1.O=C([O-])c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2c1.[NH3+]C(CO)(CO)CO.[NH3+]C(CO)(CO)CO
• InChI: InChI=1S/2C31H29ClFN3O5.2C4H11NO3/c2*32-20-5-6-23(24(33)15-20)31-40-27-3-1-2-22(29(27)41-31)18-8-11-35(12-9-18)17-28-34-25-7-4-19(30(37)38)14-26(25)36(28)16-21-10-13-39-21;2*5-4(1-6,2-7)3-8/h2*1-7,14-15,18,21,31H,8-13,16-17H2,(H,37,38);2*6-8H,1-3,5H2/t2*21-,31-;;/m00../s1
• InChIKey: ZAXDZFAFYKRKBI-XACLAUSUSA-N
• XLogP: 3.55
• TPSA: 354.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.35
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium)?

The IUPAC name of bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium) (CID 153298013) is bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium).

What is the SMILES notation for bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium)?

The canonical SMILES for bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium) is O=C([O-])c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2c1.O=C([O-])c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2c1.[NH3+]C(CO)(CO)CO.[NH3+]C(CO)(CO)CO.

What is the InChIKey of bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium)?

The InChIKey is ZAXDZFAFYKRKBI-XACLAUSUSA-N. The full InChI is InChI=1S/2C31H29ClFN3O5.2C4H11NO3/c2*32-20-5-6-23(24(33)15-20)31-40-27-3-1-2-22(29(27)41-31)18-8-11-35(12-9-18)17-28-34-25-7-4-19(30(37)38)14-26(25)36(28)16-21-10-13-39-21;2*5-4(1-6,2-7)3-8/h2*1-7,14-15,18,21,31H,8-13,16-17H2,(H,37,38);2*6-8H,1-3,5H2/t2*21-,31-;;/m00../s1.

What are the key properties of bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium)?

bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium) has a molecular weight of 1398.35 g/mol, XLogP of 3.55, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate);bis([1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium) is sourced from PubChem (CID 153298013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).